MassBank Record: MSBNK-MSSJ-MSJ00073
ACCESSION: MSBNK-MSSJ-MSJ00073
RECORD_TITLE: L-gamma-Glutamyl-S-3-(1-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$NAME: L-gamma-Glutamyl-S-3-(1-hydroxybutyl)-L-cysteinyl-glycine
CH$COMPOUND_CLASS: Synthetic compound; Peptide
CH$FORMULA: C14H25N3O7S
CH$EXACT_MASS: 379.1413
CH$SMILES: O=C(N[C@@H](CSC(C)CCO)C(=O)NCC(=O)O)CC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C14H25N3O7S/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/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$LINK: INCHIKEY
SLDQURKLQRTWJV-AGROOBSYSA-N
CH$LINK: PUBCHEM
CID:139292069
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: splash10-004i-0159000000-c5fbcf07e5fb791e3bd0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
130.7 112400 21
147.7 311000 58
161.7 346600 64
234.0 980200 181
251.0 2644000 489
305.0 251900 47
361.9 31610 6
379.9 5403000 999
//