MassBank Record: MSBNK-RIKEN_ReSpect-PT211790
ACCESSION: MSBNK-RIKEN_ReSpect-PT211790
RECORD_TITLE: 2-O-sinapoylmalate , Sinapoyl malate, Sinapoyl-(S)-malate, (2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid; LC-ESI-QTOF; MS2
DATE: 2008.09.29
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$NAME: 2-O-sinapoylmalate
CH$NAME: Sinapoyl malate
CH$NAME: Sinapoyl-(S)-malate
CH$NAME: (2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid ester CLASS3 Sinapoyl malate
CH$FORMULA: C15H16O9
CH$EXACT_MASS: 340.284
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)
CH$LINK: CAS
92344-58-6
CH$LINK: INCHIKEY
DUDGAPSRYCQPBG-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 339.07161
PK$SPLASH: splash10-00di-0950000000-abc8d5e2c87826365578
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
71.0153 296.1 161
93.0348 85.19 46
115.0032 224.8 122
121.0289 537.1 292
133.0134 263.2 143
147.0444 87.83 48
149.0235 1268.0 690
164.0467 925.0 504
179.0704 83.85 46
193.0131 50.2 27
208.037 91.7 50
223.0596 1835.0 999
224.065 49.94 27
339.0716 51.01 28
//
system version 2.2.8-SNAPSHOT