MassBank Record: MCH00012

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2',4',6'-Trihydroxyaceto-phenone; MALDI-TOF; MS; Neg

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

ACCESSION: MCH00012
RECORD_TITLE: 2',4',6'-Trihydroxyaceto-phenone; 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] MCH00012.jpg

CH$NAME: 2',4',6'-Trihydroxyaceto-phenone
CH$NAME: THAP
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8H8O4
CH$EXACT_MASS: 168.04226
CH$SMILES: CC(=O)c(c(O)1)c(O)cc(O)c1
CH$IUPAC: InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
CH$LINK: INCHIKEY XLEYFDVVXLMULC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060061
CH$LINK: PUBCHEM CID:68073

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 50% acetonitrile

PK$SPLASH: splash10-014i-0905000000-fcdd125d9f0228c558fd
PK$ANNOTATION: m/z ion
  167.03 [M-H]-
  335.08 [2M-H]-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  167.03389 36627 999
  168.040758 3517 96
  333.079965 6010 164
  334.092917 1224 33
  335.07614 7775 212
  336.098403 1477 40
  347.115671 1187 32
  349.075304 782 21
  357.073039 1956 53
  365.040698 995 27
  373.073473 1430 39
//