ACCESSION: MSBNK-Osaka_MCHRI-MCH00002
RECORD_TITLE: Gentisic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (Created 2009.11.24, modified 2011.05.11)
AUTHORS: Wada Y, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00002.jpg

CH$NAME: 2,5-Dihydroxybenzoic acid
CH$NAME: Gentisic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₄
CH$EXACT_MASS: 154.02661
CH$SMILES: Oc(c1)cc(C(O)=O)c(O)c1
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$LINK: COMPTOX DTXSID4060078
CH$LINK: PUBCHEM CID:3469

AC$INSTRUMENT: Voyager DE-PRO, Applied Biosystems
AC$INSTRUMENT_TYPE: MALDI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: LASER UV 337 nm nitrogen lazer, 20 Hz, 10 nsec
AC$MASS_SPECTROMETRY: SAMPLE_DRIPPING 10 mg/mL
AC$CHROMATOGRAPHY: SOLVENT 30% acetonitrile / 0.1% trifloroacetic acid

PK$SPLASH: splash10-004r-1913000000-6e98bddf2adf41ede84b
PK$ANNOTATION: m/z ion
  137.05 [M-H2O+H]+
  154.03 [M]+*
  155.04 [M+H]+
  159.04 [M-H2O+Na]+
  177.02 [M+Na]+
  192.99 [M+K]+
  199.02 [M-H+2Na]+
  273.04 [2M-2H2O+H]+
  317.00 [2M-2H2O-H+2Na]+
  338.98 [2M-2H2O-2H+3Na]+
  360.97 [2M-2H2O-3H+4Na]+
  376.94 [2M-2H2O-3H+3Na+K]+
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  22.99 3173 139
  23.07 2266 99
  23.19 880 39
  38.98 4251 186
  53.15 246 11
  60.08 1684 74
  82.05 595 26
  136.07 622 27
  137.05 22139 970
  138.07 4227 185
  139.07 764 33
  154.03 10054 440
  155.04 9422 413
  155.18 1934 85
  156.05 2118 93
  159.04 2959 130
  160.05 382 17
  172.05 1801 79
  176.02 9640 422
  177.02 22810 999
  178.03 3312 145
  179.04 519 23
  191.98 716 31
  192.99 2144 94
  198.00 1269 56
  199.02 2638 116
  200.03 302 13
  215.00 348 15
  273.04 8622 378
  274.05 1558 68
  275.05 351 15
  284.32 420 18
  312.35 695 30
  313.00 753 33
  316.01 2445 107
  317.00 8445 370
  318.01 1490 65
  330.96 642 28
  333.00 689 30
  337.99 1371 60
  338.98 4908 215
  339.99 790 35
  353.97 265 12
  354.96 813 36
  359.97 1545 68
  360.97 5511 241
  361.97 950 42
  362.96 338 15
  375.94 374 16
  376.94 1488 65
  382.40 326 14
  391.18 335 15
  413.22 1824 80
  414.22 553 24
  429.16 178 8
  495.20 583 26
//