MassBank Record: MSBNK-RIKEN_ReSpect-PT206540
ACCESSION: MSBNK-RIKEN_ReSpect-PT206540
RECORD_TITLE: (S)-2-Hydroxy-2-methylsuccinic acid, L-(+)-2-Methylmalic acid, (S)-(+)-Citramailc acid, L-Citramalate, S-alpha-Hydroxypyrotartaric acid, (2S)-2-hydroxy-2-methylbutanedioic acid, 2-Hydroxy-2-methylbutanedioic acid, 2-Methylmalic acid; 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$NAME: (S)-2-Hydroxy-2-methylsuccinic acid
CH$NAME: L-(+)-2-Methylmalic acid
CH$NAME: (S)-(+)-Citramailc acid
CH$NAME: L-Citramalate
CH$NAME: S-alpha-Hydroxypyrotartaric acid
CH$NAME: (2S)-2-hydroxy-2-methylbutanedioic acid
CH$NAME: 2-Hydroxy-2-methylbutanedioic acid
CH$NAME: 2-Methylmalic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Citramailc acid
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.114
CH$SMILES: CC(CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: INCHIKEY
XFTRTWQBIOMVPK-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 147.02937
PK$SPLASH: splash10-000j-7900000000-f46b991bbae3149ffbe1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
85.0298 54.73 507
87.0092 95.45 884
129.0189 19.26 178
146.8984 42.02 389
147.0294 107.9 999
//
system version 2.2.6-SNAPSHOT