MassBank Record: MSBNK-Keio_Univ-KO003854
ACCESSION: MSBNK-Keio_Univ-KO003854
RECORD_TITLE: D-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 P092
CH$NAME: D-5-Oxoproline
CH$NAME: 5-Oxo-D-proline
CH$NAME: D-Pyroglutamic acid
CH$NAME: D-5-Pyrrolidone-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7NO3
CH$EXACT_MASS: 129.04259
CH$SMILES: O=C(C1)N[C@H](C1)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
CH$LINK: CAS
4042-36-8
CH$LINK: CHEBI
16924
CH$LINK: KEGG
C02237
CH$LINK: NIKKAJI
J53.019K
CH$LINK: PUBCHEM
SID:5301
CH$LINK: INCHIKEY
ODHCTXKNWHHXJC-GSVOUGTGSA-N
CH$LINK: COMPTOX
DTXSID10193432
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: splash10-01q9-9600000000-bcb5912aa7cb492d1dd1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
57.100 29703.0 92
62.000 89109.0 277
70.800 54455.5 169
81.300 29703.0 92
84.200 277228.0 861
87.300 34653.5 108
88.600 19802.0 61
94.600 54455.5 169
95.000 193069.5 599
101.800 34653.5 108
113.400 321782.5 999
130.300 222772.5 692
//