MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR310784

Glutamyl-S-(C4H7O2)-Cysteine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR310784
RECORD_TITLE: Glutamyl-S-(C4H7O2)-Cysteine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-3

CH$NAME: Glutamyl-S-(C4H7O2)-Cysteine
CH$COMPOUND_CLASS: Peptides
CH$FORMULA: C12H20N2O7S
CH$EXACT_MASS: 336.364
CH$SMILES: O=C(O)C(N)CCC(=O)NC(C(=O)O)CSCC(C(=O)O)C
CH$IUPAC: InChI=1S/C12H20N2O7S/c1-6(10(16)17)4-22-5-8(12(20)21)14-9(15)3-2-7(13)11(18)19/h6-8H,2-5,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
CH$LINK: INCHIKEY USEJNLPKVXGAOO-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.39
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1079

PK$SPLASH: splash10-0a4r-0986000000-39c2460ab7d516f563ab
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  106.04851 18.0 204
  144.04643 22.0 250
  147.02762 27.0 307
  162.06131 20.0 227
  174.00943 17.0 193
  186.07903 23.0 261
  188.95633 22.0 250
  191.05238 16.0 182
  192.06984 18.0 204
  208.03716 23.0 261
  208.06285 88.0 999
  214.07773 20.0 227
  282.37875 16.0 182
  298.98013 18.0 204
  319.09491 17.0 193
  322.98502 40.0 454
  327.12656 28.0 318
  335.13055 16.0 182
  337.1145 40.0 454
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo