ACCESSION: MSBNK-MSSJ-MSJ00058
RECORD_TITLE: L-gamma-glutamyl-S-3-(1-oxobutyl)-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: 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$NAME: L-gamma-glutamyl-S-3-(1-oxobutyl)-L-cysteinyl-glycine
CH$COMPOUND_CLASS: Synthetic compound; Peptide
CH$FORMULA: C₁₄H₂₃N₃O₇S
CH$EXACT_MASS: 377.1257
CH$SMILES: O=C(N[C@@H](CSC(C)CC=O)C(=O)NCC(=O)O)CC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C14H23N3O7S/c1-8(4-5-18)25-7-10(13(22)16-6-12(20)21)17-11(19)3-2-9(15)14(23)24/h5,8-10H,2-4,6-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8?,9-,10-/m0/s1
CH$LINK: CHEMSPIDER 58827519
CH$LINK: INCHIKEY KEQTTYRWDJQWAB-AGROOBSYSA-N
CH$LINK: PUBCHEM CID:122391324

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 378.1330

PK$SPLASH: splash10-0059-0179000000-a3e13766e619a3aa5ed1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  102.3 10410 5
  127.5 45750 23
  127.9 45710 23
  128.3 28020 14
  129.9 9854 5
  130.2 9942 5
  145.4 13720 7
  145.7 35040 18
  146.0 42280 21
  161.2 11190 6
  161.5 19490 10
  161.9 21690 11
  162.3 16380 8
  178.4 11730 6
  178.9 35950 18
  181.9 20030 10
  182.2 22670 12
  231.1 1659000 843
  231.9 10260 5
  232.1 14280 7
  249.1 167200 85
  256.7 20670 11
  257.1 36890 19
  284.6 10010 5
  285.1 37670 19
  302.6 10200 5
  303.1 89000 45
  303.4 32060 16
  307.7 10040 5
  315.2 9562 5
  332.0 20620 10
  359.8 35780 18
  360.1 62540 32
  378.1 1965000 999
//