ACCESSION: MSBNK-RIKEN_ReSpect-PT100700
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: 2008.07.24
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 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 177.05514

PK$SPLASH: splash10-004i-2900000000-dde217681388bfa4bc93
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0411 732.7 222
  79.0567 326.7 99
  91.0567 383.3 116
  93.0723 310.6 94
  103.057 691.6 210
  105.0727 806.0 245
  121.068 764.6 232
  177.0551 3291.0 999
//