ACCESSION: MSBNK-BS-BS003127
RECORD_TITLE: Salicylic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Salicylic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₇H₆O₃
CH$EXACT_MASS: 138.0317
CH$SMILES: C1(=C(C(=C(C(=C1[H])C(=O)O[H])O[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
CH$LINK: CAS 69-72-7
CH$LINK: COMPTOX DTXSID7026368
CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:338

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.03
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8798-3005.46
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 297 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-002b-0496100000-97708001d2a6d031beff
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  137.025 641 641
  138.028 50 50
  219.947 38 38
  281.065 31 31
  283.978 79 79
  297.038 999 999
  298.042 140 140
  299.014 197 197
  300.018 31 31
  313.003 45 45
  325.972 45 45
  327.968 823 823
  328.972 155 155
  451.035 157 157
  452.039 34 34
  509.964 36 36
  617.066 38 38
  647.996 42 42
  669.977 36 36
//