ACCESSION: MSBNK-RIKEN-PR100629
RECORD_TITLE: alpha-Methylserine; 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$NAME: alpha-Methyl-DL-serine
CH$NAME: DL-2-Methylserine
CH$NAME: 2-Amino-3-hydroxy-2-methylpropanoic Acid
CH$NAME: DL-2-Amino-3-hydroxy-2-methylpropionic Acid
CH$NAME: DL-alpha-(Hydroxymethyl)alanine
CH$NAME: alpha-Methylserine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: OCC(C)(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
CH$LINK: CAS 5424-29-3
CH$LINK: CHEMSPIDER 388727
CH$LINK: KEGG C02115
CH$LINK: PUBCHEM CID:439656
CH$LINK: INCHIKEY CDUUKBXTEOFITR-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 118.05044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-1900000000-ba95872f881468204be1
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
88.0401 34.79 199
118.0504 174.4 999
//