ACCESSION: MSBNK-RIKEN-PR100854
RECORD_TITLE: Glycyl-L-proline; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Glycyl-L-proline
CH$NAME: Gly-Pro
CH$NAME: GP-OH
CH$NAME: Glycylproline
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₇H₁₂N₂O₃
CH$EXACT_MASS: 172.08479
CH$SMILES: NCC(=O)N(C1)C(CC1)C(O)=O
CH$IUPAC: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1
CH$LINK: CAS 704-15-4
CH$LINK: CHEMSPIDER 2282246
CH$LINK: PUBCHEM CID:3013625
CH$LINK: INCHIKEY KZNQNBZMBZJQJO-YFKPBYRVSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 171.07699
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03k9-0900000000-cba7d9e6452a2b5b499c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  98.0618 6.635 53
  114.0558 125.1 999
  127.0878 20.72 165
  171.0770 115.2 920
//