MassBank Record: MSBNK-Keio_Univ-KO003819
ACCESSION: MSBNK-Keio_Univ-KO003819
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 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01q9-9400000000-96a7fe5a81188c49d1ba
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
56.900 19802.0 39
67.100 118812.0 233
68.700 143564.5 281
71.000 108911.0 213
77.700 89109.0 175
80.600 34653.5 68
84.000 440594.5 863
84.700 94059.5 184
86.700 24752.5 48
88.100 14851.5 29
93.700 74257.5 145
95.300 277228.0 543
111.800 34653.5 68
113.100 509901.5 999
130.100 198020.0 388
//
system version 2.2.8-SNAPSHOT