ACCESSION: MSBNK-BGC_Munich-RP001002
RECORD_TITLE: L-Threonine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 10

CH$NAME: L-Threonine
CH$NAME: D-threonine
CH$NAME: (2R,3S)-2-azaniumyl-3-hydroxybutanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₉NO₃
CH$EXACT_MASS: 119.05824
CH$SMILES: C[C@@H]([C@H](C(=O)O)N)O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
CH$LINK: CAS 80-68-2
CH$LINK: CHEBI 57757
CH$LINK: KEGG C00820
CH$LINK: PUBCHEM CID:69435
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-STHAYSLISA-N
CH$LINK: CHEMSPIDER 62643
CH$LINK: COMPTOX DTXSID70859087

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.601 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 74.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 120.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00di-9000000000-17bd55f7e401b20f2d05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.0284 116 1
  74.0595 58582 999
  75.0446 146 2
  76.039 142 2
  76.0638 128 2
  84.0443 1934 32
  85.0282 118 2
  102.0541 1176 20
//