ACCESSION: MSBNK-BS-BS003125
RECORD_TITLE: Vanillic 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$NAME: Vanillic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.0423
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])C(=O)O[H])[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
CH$LINK: CAS 121-34-6
CH$LINK: COMPTOX DTXSID6059522
CH$LINK: INCHIKEY WKOLLVMJNQIZCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8468

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8779-3005.41
AC$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 154.8 sec

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

PK$SPLASH: splash10-0a4i-0429110000-57f8760ce65d48cdc01f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  108.021 73 73
  123.045 104 104
  152.011 257 257
  167.035 346 346
  168.038 29 29
  230.058 26 26
  245.081 63 63
  273.040 41 41
  274.046 33 33
  289.071 209 209
  290.074 33 33
  303.050 33 33
  333.061 233 233
  334.064 38 38
  341.085 33 33
  357.059 999 999
  358.062 155 155
  359.063 28 28
  417.998 52 52
  419.028 42 42
  475.028 31 31
  479.094 80 80
  479.998 32 32
  483.975 28 28
  541.065 203 203
  542.067 48 48
//