MassBank Record: MSBNK-Keio_Univ-KO000118
ACCESSION: MSBNK-Keio_Univ-KO000118
RECORD_TITLE: S-Carboxymethyl-L-cysteine; LC-ESI-QQ; MS2; CE:10 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 A059
CH$NAME: S-Carboxymethylcysteine
CH$NAME: L-Carbocisteine
CH$NAME: S-Carboxymethyl-L-cysteine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO4S
CH$EXACT_MASS: 179.02523
CH$SMILES: OC(=O)C(N)CSCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS
638-23-3
CH$LINK: CHEBI
16163
CH$LINK: KEGG
C03727
CH$LINK: NIKKAJI
J2.289F
CH$LINK: PUBCHEM
SID:6492
CH$LINK: INCHIKEY
GBFLZEXEOZUWRN-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID30110060
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-4900000000-be70a21dba38823e65e0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
86.100 59406.0 9
90.900 3227726.0 477
124.700 24752.5 4
134.200 64356.5 10
142.000 64356.5 10
145.100 89109.0 13
146.000 128713.0 19
178.200 6762383.0 999
//
system version 2.2.7-hotfix1