MassBank Record: MSBNK-MSSJ-MSJ00057
ACCESSION: MSBNK-MSSJ-MSJ00057
RECORD_TITLE: L-gamma-Glutamyl-S-4-(2-hydroxybutyl)-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$NAME: L-gamma-Glutamyl-S-4-(2-hydroxybutyl)-L-cysteinyl-glycine
CH$COMPOUND_CLASS: Synthetic compound; Peptide
CH$FORMULA: C14H25N3O7S
CH$EXACT_MASS: 379.1413
CH$SMILES: O=C(N[C@@H](CSCCC(C)O)C(=O)NCC(=O)O)CC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C14H25N3O7S/c1-8(18)4-5-25-7-10(13(22)16-6-12(20)21)17-11(19)3-2-9(15)14(23)24/h8-10,18H,2-7,15H2,1H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)/t8?,9-,10-/m0/s1
CH$LINK: INCHIKEY
SIAVLHRKFDCBGC-AGROOBSYSA-N
CH$LINK: PUBCHEM
CID:139292065
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$FOCUSED_ION: PRECURSOR_M/Z 380.1486
PK$SPLASH: splash10-0fb9-0179000000-f85186b7d45fb88310cb
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
104.0 1185 8
128.0 1779 12
144.1 2068 13
144.8 1264 8
147.7 8414 55
161.7 3279 21
174.2 809 5
199.1 1708 11
215.3 1835 12
216.0 1358 9
232.9 1757 11
233.9 39860 260
241.8 1920 13
251.0 95630 624
304.9 15180 99
305.5 1520 10
316.8 2864 19
362.1 1010 7
362.6 864 6
379.9 153100 999
380.6 2616 17
//