MassBank Record: PR100272

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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)

ACCESSION: PR100272
RECORD_TITLE: O-Acetyl-L-serine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//