ACCESSION: MSBNK-RIKEN-PR100717
RECORD_TITLE: (R)-3-Amino-4-hydroxybutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.10.22)
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$NAME: L-beta-Homoserine
CH$NAME: (R)-3-Amino-4-hydroxybutyric acid
CH$NAME: L-beta-homoserine [(R)-3-Amino-4-hydroxy-butyric acid (+)]
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: OCC(N)CC(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1
CH$LINK: CAS 16504-56-6
CH$LINK: CHEMSPIDER 1236878
CH$LINK: PUBCHEM CID:1502076
CH$LINK: INCHIKEY BUZICZZQJDLXJN-GSVOUGTGSA-N
CH$LINK: COMPTOX DTXSID60363603

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 118.05044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2900000000-3706cc2bba472e2a8f6c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0478 3.937 157
  74.0623 2.557 102
  83.0161 3.923 157
  100.0414 9.736 389
  118.0504 25 999
//