MassBank Record: BS003116



 5-Methoxysalicylic acid; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003116
RECORD_TITLE: 5-Methoxysalicylic acid; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.04)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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$LINK: INCHIKEY IZZIWIAOVZOBLF-UHFFFAOYSA-N CH$LINK: CAS 2612-02-4 CH$LINK: COMPTOX DTXSID0062551
AC$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 //

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