MassBank Record: MSBNK-Keio_Univ-KO003648
ACCESSION: MSBNK-Keio_Univ-KO003648
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: Pyroglutamate
CH$NAME: 5-Pyrrolidone-2-carboxylic acid
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9300000000-eabb8c4dc0d1111e0431
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
57.400 49505.0 45
62.600 14851.5 14
67.100 108911.0 99
68.900 94059.5 86
70.800 79208.0 72
73.300 14851.5 14
77.800 84158.5 77
80.900 94059.5 86
84.000 1094060.5 999
85.100 44554.5 41
86.800 34653.5 32
95.100 272277.5 249
102.000 19802.0 18
112.900 455446.0 416
130.200 301980.5 276
155.100 19802.0 18
//
system version 2.2.8-SNAPSHOT