ACCESSION: MSBNK-MSSJ-MSJ00022
RECORD_TITLE: Baicalein; 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_12 MS2 data
COMMENT: [MS1] MSJ00021

CH$NAME: Baicalein
CH$COMPOUND_CLASS: Natural Product; Flavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.05282
CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
CH$LINK: CHEMSPIDER 4444924
CH$LINK: KNAPSACK C00001022
CH$LINK: PUBCHEM CID:5281605
CH$LINK: INCHIKEY FXNFHKRTJBSTCS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022389

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$FOCUSED_ION: PRECURSOR_M/Z 269.04445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0190000000-308d62dd36b9d16569a5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  136.9954 9719 32
  153.0704 9719 32
  169.0675 24752 82
  195.0397 18969 63
  197.0581 21847 72
  223.0396 58402 193
  224.0444 21728 72
  225.0521 21728 72
  241.0529 133576 441
  250.9283 2613 9
  251.0347 302470 999
  251.4891 11128 37
  252.0391 45927 152
//