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MassBank Record: MCH00013

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

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

ACCESSION: MCH00013
RECORD_TITLE: 2',4',6'-Trihydroxyaceto-phenone; 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] MCH00013.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 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 50% acetonitrile

PK$SPLASH: splash10-014i-0932000000-6c22b8dc9694f60d2b37
PK$ANNOTATION: m/z ion
  169.05 [M+H]+
  191.04 [M+Na]+
  207.01 [M+K]+
  335.08 [2M-H]+
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  1.201977 494 23
  38.937307 474 22
  168.069784 1420 66
  169.04954 21376 999
  170.057069 2180 102
  182.192098 2269 106
  191.036044 4506 211
  192.041523 491 23
  207.005351 2978 139
  208.017803 482 23
  213.024839 588 27
  215.15772 2727 127
  216.165551 477 22
  228.994028 956 45
  244.970438 743 35
  245.043118 1057 49
  248.014888 980 46
  250.009269 958 45
  259.062059 1186 55
  288.295458 616 29
  335.07614 2712 127
  336.082303 629 29
  337.075686 498 23
  343.086973 741 35
  349.083725 446 21
  359.065702 501 23
  367.071255 627 29
  375.053266 701 33
  391.274651 499 23
  399.015839 581 27
  411.003664 448 21
  414.123402 925 43
  415.120068 430 20
  429.255432 551 26
  472.121528 892 42
//

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