ACCESSION: MSBNK-BS-BS003105
RECORD_TITLE: 2,5-Dihydroxybenzoic 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$NAME: 2,5-Dihydroxybenzoic acid
CH$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$LINK: CAS 490-79-9
CH$LINK: COMPTOX DTXSID4060078
CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3469

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
//