MassBank Record: MSBNK-MSSJ-MSJ00058
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
//