MassBank Record: MSBNK-Keio_Univ-KO004104
ACCESSION: MSBNK-Keio_Univ-KO004104
RECORD_TITLE: allo-Threonine; LC-ESI-QQ; MS2; CE:30 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 T020
CH$NAME: allo-Threonine
CH$NAME: L-allo-Threonine
CH$NAME: L-Allothreonine
CH$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+/m1/s1
CH$LINK: CAS
28954-12-3
CH$LINK: CHEBI
28718
CH$LINK: CHEMPDB ALO
CH$LINK: KEGG
C05519
CH$LINK: NIKKAJI
J1.327G
CH$LINK: PUBCHEM
SID:7864
CH$LINK: INCHIKEY
AYFVYJQAPQTCCC-GBXIJSLDSA-N
CH$LINK: COMPTOX
DTXSID2046412
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 120
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9000000000-3a95c8ca8a584157bc4d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
42.200 29703.0 7
44.300 39604.0 10
45.900 79208.0 19
56.000 4074261.5 999
57.200 668317.5 164
58.100 168317.0 41
60.300 351485.5 86
74.000 1396041.0 342
84.200 381188.5 93
84.600 49505.0 12
87.700 44554.5 11
91.900 29703.0 7
102.100 143564.5 35
120.300 29703.0 7
//
system version 2.2.6-SNAPSHOT