ACCESSION: MSBNK-RIKEN-PR100306
RECORD_TITLE: O-Acetyl-L-homoserine; 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$NAME: O-Acetyl-L-homoserine
CH$NAME: Ac-HSer
CH$NAME: (2S)-4-(acetyloxy)-2-aminobutanoic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₆H₁₁NO₄
CH$EXACT_MASS: 161.06881
CH$SMILES: CC(=O)OCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
CH$LINK: CAS 7540-67-2
CH$LINK: CHEMSPIDER 388506
CH$LINK: KEGG C01077
CH$LINK: KNAPSACK C00019570
CH$LINK: PUBCHEM CID:439389
CH$LINK: INCHIKEY FCXZBWSIAGGPCB-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID30996846

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE 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$FOCUSED_ION: PRECURSOR_M/Z 162.0766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fk9-6900000000-17b7e76bc8d5bbed603a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.0508 71.7 97
  74.0241 184 248
  74.0603 472.7 637
  84.0448 137.6 186
  102.0549 740.9 999
  120.0654 243.1 328
  162.0766 134.5 181
//