ACCESSION: MSBNK-RIKEN_ReSpect-PT200703
RECORD_TITLE: 4-Methylumbelliferone, Cholestil, beta-Methylumbelliferone, 7-Hydroxy-4-methylcoumarin, 7-hydroxy-4-methylchromen-2-one, 4-MU, Hymecromone; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Methylumbelliferone
CH$NAME: Cholestil
CH$NAME: beta-Methylumbelliferone
CH$NAME: 7-Hydroxy-4-methylcoumarin
CH$NAME: 7-hydroxy-4-methylchromen-2-one
CH$NAME: 4-MU
CH$NAME: Hymecromone
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Cholestil
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.171
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 90-33-5
CH$LINK: INCHIKEY HSHNITRMYYLLCV-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 175.03954

PK$SPLASH: splash10-0159-5900000000-67144e5ea0eccd502633
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0044 85.77 197
  77.0404 155.9 359
  89.0401 219.5 505
  91.0192 50.03 115
  93.0346 75.7 174
  105.0348 147.6 339
  119.05 434.4 999
  131.0497 63.79 147
  133.0287 207.1 476
  147.0445 102.7 236
  175.0395 73.4 169
//