MassBank Record: MSBNK-Keio_Univ-KO001127
ACCESSION: MSBNK-Keio_Univ-KO001127
RECORD_TITLE: threo-beta-Hydroxyaspartic acid; 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 H086
CH$NAME: threo-b-Hydroxyaspartate
CH$NAME: erythro-3-Hydroxy-L-aspartic acid
CH$NAME: erythro-3-Hydroxy-L-aspartate
CH$NAME: threo-beta-Hydroxyaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7NO5
CH$EXACT_MASS: 149.03242
CH$SMILES: OC(=O)C(N)C(O)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)
CH$LINK: KEGG
C03961
CH$LINK: PUBCHEM
SID:6682
CH$LINK: INCHIKEY
YYLQUHNPNCGKJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20875575
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9500000000-bd2d4effc0c5be856a9d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
41.800 34653.5 73
58.200 24752.5 52
64.900 128713.0 271
72.900 138614.0 291
77.200 227723.0 479
85.900 79208.0 167
92.200 475248.0 999
104.000 79208.0 167
104.900 108911.0 229
115.000 44554.5 94
120.200 84158.5 177
133.200 128713.0 271
147.700 222772.5 468
//