ACCESSION: MSBNK-MetaboLights-ML001001
RECORD_TITLE: 3-aminobenzoic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 10

CH$NAME: 3-aminobenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.0477
CH$SMILES: Nc1cccc(C(=O)O)c1
CH$IUPAC: InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
CH$LINK: CAS 99-05-8
CH$LINK: CHEBI 42682
CH$LINK: PUBCHEM CID:7419
CH$LINK: INCHIKEY XFDUHJPVQKIXHO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7141
CH$LINK: COMPTOX DTXSID3059183

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.5 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 138.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 138.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-000i-1900000000-b99ac73c3ae9561d99c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.6
  92.0495 C6H6N+ 1 92.0495 0.59
  93.0573 C6H7N+ 1 93.0573 0.1
  94.0651 C6H8N+ 1 94.0651 -0.27
  95.0491 C6H7O+ 1 95.0491 -0.12
  105.0447 C6H5N2+ 1 105.0447 0.24
  110.0603 C6H8NO+ 1 110.06 2
  120.0444 C7H6NO+ 1 120.0444 0.41
  121.0284 C7H5O2+ 1 121.0284 -0.05
  138.055 C7H8NO2+ 1 138.055 0.62
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0387 381572 14
  92.0495 435572.7 16
  93.0573 505593.4 18
  94.0651 3748130 139
  95.0491 305990.9 11
  105.0447 461048.5 17
  110.0603 113399.5 4
  120.0444 1121257.6 41
  121.0284 808723.3 30
  138.055 26902380 999
//