ACCESSION: MSBNK-BS-BS003123
RECORD_TITLE: Vanillic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.10)
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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8802-1505.2
AC$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$SPLASH: splash10-014i-0923211100-7e9f357f7429cff05524
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  123.0442 76 76
  152.0109 120 120
  153.0147 22 22
  167.0350 999 999
  168.0378 71 71
  235.0224 68 68
  266.9642 22 22
  273.0406 57 57
  289.0703 186 186
  290.0743 31 31
  296.9879 29 29
  303.0359 34 34
  333.0605 94 94
  341.0840 32 32
  357.0583 333 333
  357.9616 41 41
  358.0613 57 57
  402.9762 54 54
  403.9749 21 21
  417.9984 27 27
  419.0215 32 32
  425.0431 43 43
  475.0256 55 55
  479.0909 27 27
  479.9980 83 83
  531.1010 23 23
  541.0648 157 157
  542.0643 37 37
  547.0825 62 62
  602.0339 110 110
  603.0422 26 26
  609.0533 22 22
  652.0198 39 39
  666.0208 31 31
  724.0732 100 100
  725.0790 27 27
  731.0838 20 20
  746.0540 22 22
  792.0536 23 23
  914.0975 49 49
  915.0936 40 40
  916.1030 22 22
  1104.1245 39 39
  1105.1179 25 25
//