MassBank Record: MCH00006

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Gentisic acid; MALDI-TOF; MS; Neg

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

ACCESSION: MCH00006
RECORD_TITLE: Gentisic acid; MALDI-TOF; MS; Neg
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] MCH00006.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 NEGATIVE
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$SPLASH: splash10-0udi-0902000000-a048c2dc2dbb44fca571
PK$ANNOTATION: m/z ion
  152.01 [M-2H]-
  153.02 [M-H]-
  307.04 [2M-H]-
  329.07 [2M-2H+Na]-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  108.099566 2809 23
  152.005378 119550 999
  153.01824 91935 768
  153.121399 7270 61
  154.02557 9715 81
  289.059928 4180 35
  307.04484 21784 182
  308.053946 3327 28
  314.055461 6639 55
  315.052218 20318 170
  316.067178 3040 25
  329.067807 3688 31
  341.031964 5070 42
  409.06729 3254 27
  499.103447 5026 42
//