MassBank Record: BS003105



 2,5-Dihydroxybenzoic acid; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003105
RECORD_TITLE: 2,5-Dihydroxybenzoic 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$NAME: 2,5-Dihydroxybenzoic acid CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C7H6O4 CH$EXACT_MASS: 154.0266 CH$SMILES: C1(=C(C(=C(C(=C1O[H])[H])C(=O)O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N CH$LINK: CAS 490-79-9 CH$LINK: COMPTOX DTXSID4060078
AC$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 94.8813-3005.5 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 107.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0pdi-0439000000-d097f2b9a5189bc4bb0f PK$NUM_PEAK: 91 PK$PEAK: m/z int. rel.int. 108.022 187 187 109.030 215 215 110.034 19 19 123.009 202 202 124.014 21 21 125.025 35 35 151.005 43 43 152.012 100 100 153.020 900 900 154.023 61 61 155.026 12 12 161.025 12 12 166.999 429 429 168.003 33 33 169.015 162 162 170.018 13 13 188.982 13 13 201.022 13 13 203.035 45 45 206.943 15 15 208.955 21 21 213.019 14 14 214.029 22 22 229.016 44 44 231.031 481 481 232.034 55 55 233.045 34 34 234.935 36 36 235.942 30 30 237.018 27 27 239.032 30 30 252.945 28 28 257.011 79 79 258.015 13 13 259.026 71 71 260.029 15 15 275.021 214 214 276.024 30 30 277.037 264 264 278.039 44 44 281.007 15 15 283.023 85 85 284.027 14 14 292.972 21 21 301.921 13 13 301.954 16 16 303.017 29 29 307.048 15 15 313.055 19 19 314.961 38 38 315.969 43 43 316.968 13 13 319.013 22 22 321.027 132 132 322.030 18 18 325.015 19 19 327.014 60 60 328.017 17 17 329.029 873 873 329.952 12 12 330.033 125 125 331.005 204 204 332.008 37 37 340.995 193 193 341.996 33 33 343.008 523 523 344.011 81 81 344.990 34 34 348.993 20 20 351.012 17 17 356.988 359 359 357.960 72 72 357.991 46 46 358.951 140 140 359.959 999 999 360.962 175 175 361.964 33 33 362.970 26 26 371.942 17 17 372.931 21 21 373.939 264 264 374.943 93 93 375.951 35 35 376.951 20 20 381.944 27 27 382.945 22 22 387.924 26 26 388.927 30 30 389.934 17 17 390.930 12 12 396.929 18 18 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)