MassBank Record: MSBNK-Keio_Univ-KO001878
ACCESSION: MSBNK-Keio_Univ-KO001878
RECORD_TITLE: L-Threonine; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T010
CH$NAME: Thr
CH$NAME: 2-Amino-3-hydroxybutyric acid
CH$NAME: L-Threonine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.05824
CH$SMILES: C[C@H](O)[C@H](N)C(O)=O
CH$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$LINK: CAS
72-19-5
CH$LINK: CHEBI
16857
CH$LINK: CHEMPDB THR
CH$LINK: KEGG
C00188
CH$LINK: NIKKAJI
J21.883I
CH$LINK: PUBCHEM
SID:3488
CH$LINK: INCHIKEY
AYFVYJQAPQTCCC-HRFVKAFMSA-N
CH$LINK: COMPTOX
DTXSID10183151
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 118
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-9100000000-7f4010640f9aaa91fc32
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
44.800 49505.0 3
55.800 39604.0 2
71.900 113861.5 6
74.100 18173285.5 999
118.100 2113863.5 116
//
system version 2.2.6-SNAPSHOT