MassBank Record: MSBNK-RIKEN-PR310784
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