Merge pull request #126 from MassBank/release-2020.05

Release version 2020.05

.travis.yml

@@ -6,51 +6,4 @@ install:
   - git clone --depth 1 -q https://github.com/MassBank/MassBank-web.git .scripts/MassBank-web
   - mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package
 script: 
-  - .scripts/validate.sh $TESTDIR
-env:
- - TESTDIR=AAFC/
- - TESTDIR=Athens_Univ/
- - TESTDIR=BGC_Munich/
- - TESTDIR=Boise_State_Univ/
- - TESTDIR=BS/
- - TESTDIR=CASMI_2012/
- - TESTDIR=CASMI_2016/
- - TESTDIR=Chubu_Univ/
- - TESTDIR=Eawag/
- - TESTDIR=Eawag_Additional_Specs/
- - TESTDIR=Env_Anal_Chem_U_Tuebingen/
- - TESTDIR=Fac_Eng_Univ_Tokyo/
- - TESTDIR=Fiocruz/
- - TESTDIR=Fukuyama_Univ/
- - TESTDIR=GL_Sciences_Inc/
- - TESTDIR=HBM4EU/
- - TESTDIR=IPB_Halle/
- - TESTDIR=ISAS_Dortmund/
- - TESTDIR=JEOL_Ltd/
- - TESTDIR=Kazusa/
- - TESTDIR=Keio_Univ/
- - TESTDIR=KWR/
- - TESTDIR=Kyoto_Univ/
- - TESTDIR=Literature_Specs/
- - TESTDIR=MetaboLights/
- - TESTDIR=Metabolon/
- - TESTDIR=MPI_for_Chemical_Ecology/
- - TESTDIR=MSSJ/
- - TESTDIR=NAIST/
- - TESTDIR=NaToxAq/
- - TESTDIR=Nihon_Univ/
- - TESTDIR=Osaka_MCHRI/
- - TESTDIR=Osaka_Univ/
- - TESTDIR=PFOS_research_group/
- - TESTDIR=RIKEN/
- - TESTDIR=RIKEN_IMS/
- - TESTDIR=RIKEN_NPDepo/
- - TESTDIR=RIKEN_ReSpect/
- - TESTDIR=Tottori_Univ/
- - TESTDIR=UFZ/
- - TESTDIR=Univ_Connecticut/
- - TESTDIR=Univ_Toyama/
- - TESTDIR=UOEH/
- - TESTDIR=UPAO/
- - TESTDIR=Washington_State_Univ/
- - TESTDIR=Waters/
+  - .scripts/MassBank-web/MassBank-Project/MassBank-lib/target/MassBank-lib/MassBank-lib/bin/Validator ./*

Athens_Univ/AU593280.txt

@@ -0,0 +1,46 @@
+ACCESSION: AU593280
+RECORD_TITLE: ADONA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5932
+COMMENT: The reference standard is the sodium salt of ADONA: C7H1F12O4Na: Its ionic formula is [M-Na]-
+CH$NAME: ADONA
+CH$NAME: CID 52915299
+CH$NAME: 2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C7H2F12O4
+CH$EXACT_MASS: 377.9761
+CH$SMILES: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
+CH$IUPAC: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
+CH$LINK: CAS 919005-14-4
+CH$LINK: INCHIKEY AFDRCEOKCOUICI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52915299
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.887 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 376.9676
+MS$FOCUSED_ION: PRECURSOR_M/Z 376.9689
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-0udi-0090000000-e343d4d5e18af1c53b35
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  250.976 89060 999
+  251.9781 908 10
+  376.969 2664 29
+//

Athens_Univ/AU593281.txt

@@ -0,0 +1,45 @@
+ACCESSION: AU593281
+RECORD_TITLE: ADONA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5932
+COMMENT: The reference standard is the sodium salt of ADONA: C7H1F12O4Na: Its ionic formula is [M-Na]-
+CH$NAME: ADONA
+CH$NAME: CID 52915299
+CH$NAME: 2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C7H2F12O4
+CH$EXACT_MASS: 377.9761
+CH$SMILES: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
+CH$IUPAC: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
+CH$LINK: CAS 919005-14-4
+CH$LINK: INCHIKEY AFDRCEOKCOUICI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52915299
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.896 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 376.9681
+MS$FOCUSED_ION: PRECURSOR_M/Z 376.9689
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-0udi-0090000000-5b44aedba9862a5e13d5
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+  250.9759 58220 999
+  251.9793 764 13
+//

Athens_Univ/AU593282.txt

@@ -0,0 +1,45 @@
+ACCESSION: AU593282
+RECORD_TITLE: ADONA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5932
+COMMENT: The reference standard is the sodium salt of ADONA: C7H1F12O4Na: Its ionic formula is [M-Na]-
+CH$NAME: ADONA
+CH$NAME: CID 52915299
+CH$NAME: 2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C7H2F12O4
+CH$EXACT_MASS: 377.9761
+CH$SMILES: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
+CH$IUPAC: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
+CH$LINK: CAS 919005-14-4
+CH$LINK: INCHIKEY AFDRCEOKCOUICI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52915299
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.873 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 376.968
+MS$FOCUSED_ION: PRECURSOR_M/Z 376.9689
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-0udi-0090000000-074f0413768abbfffdaf
+PK$NUM_PEAK: 2
+PK$PEAK: m/z int. rel.int.
+  250.976 15416 999
+  251.9765 344 22
+//

Athens_Univ/AU593283.txt

@@ -0,0 +1,44 @@
+ACCESSION: AU593283
+RECORD_TITLE: ADONA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5932
+COMMENT: The reference standard is the sodium salt of ADONA: C7H1F12O4Na: Its ionic formula is [M-Na]-
+CH$NAME: ADONA
+CH$NAME: CID 52915299
+CH$NAME: 2,2,3-Trifluoro-3-(1,1,2,2,3,3-hexafluoro-3-(trifluoromethoxy)propoxy)propanoic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C7H2F12O4
+CH$EXACT_MASS: 377.9761
+CH$SMILES: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
+CH$IUPAC: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
+CH$LINK: CAS 919005-14-4
+CH$LINK: INCHIKEY AFDRCEOKCOUICI-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:52915299
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 8.888 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 376.968
+MS$FOCUSED_ION: PRECURSOR_M/Z 376.9689
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-0udi-0090000000-83f7b88408c2b1681795
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+  250.9743 692 999
+//

Athens_Univ/AU593450.txt

@@ -0,0 +1,43 @@
+ACCESSION: AU593450
+RECORD_TITLE: 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B); LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5934
+CH$NAME: 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B)
+CH$NAME: 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C8HClF16O4S
+CH$EXACT_MASS: 531.9029
+CH$SMILES: OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
+CH$IUPAC: InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)
+CH$LINK: CAS 73606-19-6
+CH$LINK: CHEMSPIDER 11467040
+CH$LINK: INCHIKEY GGOUUEMCWBTDMT-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:22568738
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.778 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 530.8953
+MS$FOCUSED_ION: PRECURSOR_M/Z 530.8956
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-001i-0000090000-9762853026714308c59e
+PK$NUM_PEAK: 1
+PK$PEAK: m/z int. rel.int.
+  530.8951 58516 999
+//

Athens_Univ/AU593451.txt

@@ -0,0 +1,45 @@
+ACCESSION: AU593451
+RECORD_TITLE: 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B); LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5934
+CH$NAME: 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B)
+CH$NAME: 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C8HClF16O4S
+CH$EXACT_MASS: 531.9029
+CH$SMILES: OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
+CH$IUPAC: InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)
+CH$LINK: CAS 73606-19-6
+CH$LINK: CHEMSPIDER 11467040
+CH$LINK: INCHIKEY GGOUUEMCWBTDMT-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:22568738
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.771 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 530.8956
+MS$FOCUSED_ION: PRECURSOR_M/Z 530.8956
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-001i-0000090000-8f7900bdc14550eb3160
+PK$NUM_PEAK: 3
+PK$PEAK: m/z int. rel.int.
+  350.9441 2788 49
+  352.9413 456 8
+  530.8953 56648 999
+//

Athens_Univ/AU593452.txt

@@ -0,0 +1,46 @@
+ACCESSION: AU593452
+RECORD_TITLE: 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B); LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
+DATE: 2020.04.11
+AUTHORS: Georgios Gkotsis, Maria-Christina Nika, Reza Aalizadeh, Nikolaos Thomaidis
+LICENSE: CC BY
+COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
+COMMENT: CONFIDENCE standard compound
+COMMENT: INTERNAL_ID 5934
+CH$NAME: 9Cl-PF3ONS (9-chlorohexadecafluoro-3-oxanonane-1-sulfonate) (major component of F-53B)
+CH$NAME: 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
+CH$COMPOUND_CLASS: N/A; Environmental Standard
+CH$FORMULA: C8HClF16O4S
+CH$EXACT_MASS: 531.9029
+CH$SMILES: OS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
+CH$IUPAC: InChI=1S/C8HClF16O4S/c9-5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)29-7(22,23)8(24,25)30(26,27)28/h(H,26,27,28)
+CH$LINK: CAS 73606-19-6
+CH$LINK: CHEMSPIDER 11467040
+CH$LINK: INCHIKEY GGOUUEMCWBTDMT-UHFFFAOYSA-N
+CH$LINK: PUBCHEM CID:22568738
+AC$INSTRUMENT: Bruker maXis Impact
+AC$INSTRUMENT_TYPE: LC-ESI-QTOF
+AC$MASS_SPECTROMETRY: MS_TYPE MS2
+AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
+AC$MASS_SPECTROMETRY: IONIZATION ESI
+AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
+AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
+AC$MASS_SPECTROMETRY: RESOLUTION 35000
+AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
+AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
+AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
+AC$CHROMATOGRAPHY: RETENTION_TIME 10.773 min
+AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5 mM ammonium acetate
+AC$CHROMATOGRAPHY: SOLVENT B methanol with 5 mM ammonium acetate
+MS$FOCUSED_ION: BASE_PEAK 530.8961
+MS$FOCUSED_ION: PRECURSOR_M/Z 530.8956
+MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
+MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
+MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
+PK$SPLASH: splash10-0udi-0009020000-0b04fafac41d347fe89a
+PK$NUM_PEAK: 4
+PK$PEAK: m/z int. rel.int.
+  350.9452 38560 999
+  351.948 612 15
+  352.942 3724 96
+  530.896 10792 279
+//