ACCESSION: MSBNK-MSSJ-MSJ00020
RECORD_TITLE: Demethoxycurcumin; ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 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
//