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MassBank Record: MCH00007

Gentisic acid; MALDI-TOF; MS; Pos

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MCH00007
RECORD_TITLE: Gentisic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (Created 2010.10.06, 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] MCH00007.jpg

CH$NAME: 2,5-Dihydroxybenzoic acid
CH$NAME: DHB
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$SPLASH: splash10-0k9i-0930000000-74fe4a48aee9f8ddfe28
PK$ANNOTATION: m/z ion
  154.02 [M]*+
  155.02 [M+H-H2O]+
  177.02 [M+Na]+
  273.04 [2M+H-2H2O]+
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  137.025554 47242 999
  138.030979 5104 108
  154.01965 27623 584
  155.024178 22409 474
  156.031937 5630 119
  177.017396 2952 62
  221.036143 1103 23
  273.04325 23200 491
  274.04409 3966 84
  275.039092 1845 39
  288.272724 4326 91
  289.282686 1022 22
  290.02638 1560 33
  291.040025 962 20
  316.304157 1070 23
  331.002221 1410 30
  409.022841 1081 23
  439.00528 1220 26
//

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