MassBank Record: MSBNK-RIKEN_ReSpect-PT104770
ACCESSION: MSBNK-RIKEN_ReSpect-PT104770
RECORD_TITLE: Ser(Ac), (2S)-3-acetyloxy-2-aminopropanoic acid, 3-acetyloxy-2-aminopropanoic acid, O-acetyl-L-serine hydrochloride; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: Ser(Ac)
CH$NAME: (2S)-3-acetyloxy-2-aminopropanoic acid
CH$NAME: 3-acetyloxy-2-aminopropanoic acid
CH$NAME: O-acetyl-L-serine hydrochloride
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Serine
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.13
CH$SMILES: CC(=O)OCC(C(=O)O)N
CH$IUPAC: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
CH$LINK: CAS
5147-00-2
CH$LINK: INCHIKEY
VZXPDPZARILFQX-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 148.06096
PK$SPLASH: splash10-052r-9700000000-798191f65808f670b0b8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
60.0452 123.3 269
70.0297 30.14 66
88.0393 457.2 999
102.0557 30.93 68
106.0499 362.4 792
130.05 48.09 105
131.0346 23.31 51
148.061 64.03 140
//
system version 2.2.8-SNAPSHOT