ACCESSION: MSBNK-BS-BS003116
RECORD_TITLE: 5-Methoxysalicylic 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$NAME: 5-Methoxysalicylic acid
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.0423
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])O[H])C(=O)O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
CH$LINK: CAS 2612-02-4
CH$LINK: COMPTOX DTXSID0062551
CH$LINK: INCHIKEY IZZIWIAOVZOBLF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:75787

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 0.031
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-3005.48
AC$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 321.6 sec

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

PK$SPLASH: splash10-0a4i-0529000000-a613547802dab4125d68
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  108.022 207 207
  152.012 534 534
  153.017 66 66
  166.999 31 31
  167.035 509 509
  168.039 41 41
  169.014 29 29
  189.017 21 21
  207.027 26 26
  213.019 24 24
  214.027 130 130
  215.033 32 32
  222.970 47 47
  229.050 46 46
  230.057 23 23
  246.053 21 21
  249.957 26 26
  250.988 32 32
  258.017 33 33
  259.023 25 25
  266.960 27 27
  273.040 191 191
  274.044 34 34
  275.020 21 21
  315.935 24 24
  319.046 62 62
  333.061 189 189
  334.064 32 32
  335.040 20 20
  341.028 44 44
  341.086 21 21
  343.043 64 64
  349.056 153 153
  350.059 29 29
  357.025 48 48
  357.059 999 999
  358.062 147 147
  359.036 101 101
  359.062 28 28
  372.964 26 26
  373.972 24 24
  387.988 256 256
  388.991 58 58
  415.947 21 21
  463.063 25 25
  537.063 36 36
  537.985 28 28
//