ACCESSION: MSBNK-MSSJ-MSJ00075
RECORD_TITLE: L-gamma-Glutamyl-S-3-(1-hydroxypropyl)-L-cysteinyl-glycine; ESI-QQ; MS2; CE 10 eV; [M+H]+
DATE: 2018.12.26
AUTHORS: Horiyama S., Hatai M., Takahashi Y., Date S., Masujima T., Honda C., Ichikawa A., Yoshikawa N., Nakamura K., Kunitomo M., Takayama M., Mukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University.
LICENSE: CC BY
COPYRIGHT: Horiyama S., Hatai M., Takahashi Y., Date S., Masujima T., Honda C., Ichikawa A., Yoshikawa N., Nakamura K., Kunitomo M., Takayama M., Mukogawa Women's University, Riken Quantitative Biology Center, OLABB, Yokohama City University.
PUBLICATION: Chem. Pharm. Bull, 2016, 64 (6), pp 585-593. DOI: 10.1248/cpb.c15-00986p
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: L-gamma-Glutamyl-S-3-(1-hydroxypropyl)-L-cysteinyl-glycine
CH$COMPOUND_CLASS: Synthetic compound; Peptide
CH$FORMULA: C₁₃H₂₃N₃O₇S
CH$EXACT_MASS: 365.1257
CH$SMILES: O=C(N[C@@H](CSCCCO)C(=O)NCC(=O)O)CC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C13H23N3O7S/c14-8(13(22)23)2-3-10(18)16-9(7-24-5-1-4-17)12(21)15-6-11(19)20/h8-9,17H,1-7,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t8-,9-/m0/s1
CH$LINK: INCHIKEY PWWFPJVDCXEMMZ-IUCAKERBSA-N
CH$LINK: PUBCHEM CID:101685593

AC$INSTRUMENT: Quattro Premier, Micromass (USA) coupled to Alliance HT 2795, Waters (USA).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$CHROMATOGRAPHY: COLUMN_NAME C18(ODS), Cosmosil 5C18-AR-II, 4.6 x 150 mm, 4.4 micrometer
AC$CHROMATOGRAPHY: FLOW_GRADIENT A 0.05%HCOOH, B CH3OH, linear gradient 5% B-40% B-95% B-5% B

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1329

PK$SPLASH: splash10-014r-0197000000-157b7b7514ab3b8a7123
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.1 27850 8
  116.7 101000 28
  129.7 101500 28
  133.6 358300 98
  201.7 38070 10
  219.9 1260000 346
  236.9 2794000 768
  273.0 17200 5
  291.0 236900 65
  303.0 19280 5
  347.8 24400 7
  365.9 3635000 999
//