MassBank Record: MSJ00020



 Demethoxycurcumin; ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00020
RECORD_TITLE: Demethoxycurcumin; ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_11 MS2 data
COMMENT: [MS1] MSJ00019

CH$NAME: Demethoxycurcumin CH$COMPOUND_CLASS: Natural Product; Curcumins CH$FORMULA: C20H18O5 CH$EXACT_MASS: 338.11542 CH$SMILES: COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC=C(C=C2)O)/O)O CH$IUPAC: InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- CH$LINK: CHEMSPIDER 4482000 CH$LINK: KEGG C17742 CH$LINK: KNAPSACK C00037023 CH$LINK: PUBCHEM CID:5324476 CH$LINK: INCHIKEY UEPVWRDHSPMIAZ-IZTHOABVSA-N
AC$INSTRUMENT: LC-IT-TOF (Shimadzu) AC$INSTRUMENT_TYPE: ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % by Ar 50 % AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 1.5 L/min
MS$FOCUSED_ION: PRECURSOR_M/Z 337.10705 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-01b9-0950000000-34447b3b5385e7c5939b PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 119.0538 523156 98 143.0534 1637426 307 145.0308 537951 101 149.063 309575 58 158.0396 831391 156 172.9328 485395 91 173.0625 3994183 750 174.0657 457359 86 175.0426 462546 87 187.0414 1380784 259 216.9118 636093 119 217.0506 5323603 999 218.0541 869527 163 338.1087 499169 94 //

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