ACCESSION: MSBNK-Keio_Univ-KO003672
RECORD_TITLE: L-(-)-Proline; 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 P003

CH$NAME: Pro
CH$NAME: 2-Pyrrolidinecarboxylic acid
CH$NAME: L-Proline
CH$NAME: L-(-)-Proline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₉NO₂
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C([H])(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: CAS 147-85-3
CH$LINK: CHEBI 17203
CH$LINK: CHEMPDB PRO
CH$LINK: KEGG C00148
CH$LINK: NIKKAJI J9.117K
CH$LINK: PUBCHEM SID:3448
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID5044021

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$FOCUSED_ION: PRECURSOR_M/Z 116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9100000000-8169367f5127c57fae12
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.000 63064419.5 999
  71.100 84158.5 1
  74.200 19802.0 1
  79.100 29703.0 1
  81.000 564357.0 9
  84.200 89109.0 1
  86.400 34653.5 1
  98.400 207921.0 3
  98.800 960397.0 15
  116.200 9618821.5 152
//