MassBank Record: PR100272



 O-Acetyl-L-serine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100272
RECORD_TITLE: O-Acetyl-L-serine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: O-Acetyl-L-serine CH$NAME: Ser(Ac) CH$NAME: 3-acetyloxy-2-aminopropanoic acid CH$COMPOUND_CLASS: Amino acids CH$FORMULA: C5H9NO4 CH$EXACT_MASS: 147.05316 CH$SMILES: CC(=O)OC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 CH$LINK: CAS 5147-00-2 CH$LINK: CHEMSPIDER 89874 CH$LINK: KEGG C00979 CH$LINK: KNAPSACK C00007459 CH$LINK: PUBCHEM CID:99478 CH$LINK: INCHIKEY VZXPDPZARILFQX-BYPYZUCNSA-N CH$LINK: COMPTOX DTXSID20904718
AC$INSTRUMENT: UPLC 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: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DATE 2008.07.25 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 148.06096 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$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 362.4 792 130.0500 48.09 105 131.0346 23.31 51 148.0610 64.03 140 //

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