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) \n

ACCESSION: MCH00013
RECORD_TITLE: 2',4',6'-Trihydroxyaceto-phenone; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (2010.10.06, 2011.05.11)
AUTHORS: Wada YOsaka Medical Center for Maternal and Child Health, 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$LINK: COMPTOX DTXSID5060061
AC$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 335.08 [2M-H]+ 207.01 [M+K]+ 191.04 [M+Na]+ 169.05 [M+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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