MassBank Record: MSBNK-Keio_Univ-KO001536
ACCESSION: MSBNK-Keio_Univ-KO001536
RECORD_TITLE: L-5-Oxoproline; 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 O008
CH$NAME: L-5-Oxoproline
CH$NAME: 5-Pyrrolidone-2-carboxylic acid
CH$NAME: Pyroglutamate
CH$NAME: Pyroglutamic acid
CH$NAME: 5-Oxoproline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7NO3
CH$EXACT_MASS: 129.04259
CH$SMILES: O=C(C1)NC(C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
CH$LINK: CAS
98-79-3
CH$LINK: KEGG
C01879
CH$LINK: NIKKAJI
J4.959J
CH$LINK: PUBCHEM
SID:4992
CH$LINK: INCHIKEY
ODHCTXKNWHHXJC-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID6046260
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 128
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-c30ac0bd264c8007ef92
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
45.800 178218.0 2
58.700 34653.5 1
59.700 9901.0 1
81.900 1316833.0 17
84.100 2603963.0 33
95.500 19802.0 1
110.200 133663.5 2
125.800 49505.0 1
128.000 79198099.0 999
//
system version 2.2.8-SNAPSHOT