ACCESSION: MSBNK-RIKEN-PR100377
RECORD_TITLE: Cysteinylglycine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Cysteinylglycine
CH$NAME: Cys-Gly
CH$NAME: L-Cysteinylglycine
CH$NAME: (R)-2-Amino-3-(aminoacetyl)thiopropanoic Acid
CH$NAME: S-Glycyl-L-cysteine
CH$NAME: Glycine Cysteine Thioester
CH$NAME: S-(2-Amino-1-oxoethyl)cysteine
CH$COMPOUND_CLASS: Dipeptide
CH$FORMULA: C₅H₁₀N₂O₃S
CH$EXACT_MASS: 178.04121
CH$SMILES: OC(=O)CNC(=O)C(N)CS
CH$IUPAC: InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1
CH$LINK: CAS 19246-18-5
CH$LINK: CHEMSPIDER 388596
CH$LINK: KEGG C01419
CH$LINK: PUBCHEM CID:439498
CH$LINK: INCHIKEY ZUKPVRWZDMRIEO-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID10864877

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 179.04901
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9700000000-6fba6043a24b724b037e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  58.9947 13.14 94
  76.0217 139 999
  96.8967 22.7 163
  116.0155 29.37 211
  137.9226 40.34 290
  144.0106 17.36 125
  162.0198 38.54 277
  179.0490 10.66 77
//