MassBank Record: MSBNK-Keio_Univ-KO002066
ACCESSION: MSBNK-Keio_Univ-KO002066
RECORD_TITLE: L-Aspartic acid; LC-ESI-QQ; MS2; CE:40 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 A017
COMMENT: User reports peaks may be CE:10 V see https://github.com/MassBank/MassBank-data/issues/10
CH$NAME: Asp
CH$NAME: L-Aspartate
CH$NAME: L-Aspartic acid
CH$NAME: 2-Aminosuccinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
56-84-8
CH$LINK: CHEBI
17053
CH$LINK: CHEMPDB ASP
CH$LINK: KEGG
C00049
CH$LINK: NIKKAJI
J9.169C
CH$LINK: PUBCHEM
SID:3351
CH$LINK: INCHIKEY
CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID7022621
AC$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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 134
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00lr-3900000000-3e388b41b4cd2130e962
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.100 54455.5 3
55.300 24752.5 1
63.300 113861.5 7
64.400 108911.0 7
69.200 108911.0 7
70.000 163366.5 10
70.900 44554.5 3
72.900 34653.5 2
74.100 2930696.0 176
74.900 193069.5 12
78.300 34653.5 2
79.100 19802.0 1
80.100 163366.5 10
81.000 118812.0 7
82.800 54455.5 3
83.900 123762.5 7
85.200 74257.5 4
88.100 6029709.0 363
88.600 143564.5 9
98.900 3297033.0 198
101.900 920793.0 55
116.100 5980204.0 360
117.100 8000008.0 482
134.000 16594076.0 999
//