MassBank Record: MSBNK-Keio_Univ-KO003818
ACCESSION: MSBNK-Keio_Univ-KO003818
RECORD_TITLE: L-5-Oxoproline; 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 P073
CH$NAME: L-5-Oxoproline(2)
CH$NAME: Pyroglutamate
CH$NAME: 5-Pyrrolidone-2-carboxylic acid
CH$NAME: Pyroglutamic acid
CH$NAME: 5-Oxoproline
CH$NAME: L-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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03e9-3900000000-da8cf252285c1d616586
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
56.400 24752.5 10
57.800 9901.0 4
76.000 212871.5 86
79.600 113861.5 46
80.900 460396.5 186
83.900 173267.5 70
85.200 44554.5 18
87.200 54455.5 22
93.700 455446.0 184
95.300 74257.5 30
97.600 69307.0 28
102.600 173267.5 70
111.900 69307.0 28
113.000 2475250.0 999
130.000 1866338.5 753
//