ACCESSION: MSBNK-RIKEN-PR310782
RECORD_TITLE: Glutamyl-S-allylcysteine; 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$NAME: Glutamyl-S-allylcysteine
CH$COMPOUND_CLASS: Peptides
CH$FORMULA: C₁₁H₁₈N₂O₅S
CH$EXACT_MASS: 290.339
CH$SMILES: O=C(O)C(N)CCC(=O)NC(C(=O)O)CSCC=C
CH$IUPAC: InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)
CH$LINK: INCHIKEY FUTHBNRZCFKVQZ-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 2.98
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 291.1014

PK$SPLASH: splash10-01ow-1950000000-c083ae6423399729cbcb
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  73.00906 26.0 123
  84.0461 59.0 278
  103.02776 22.0 104
  114.0309 16.0 75
  116.06331 16.0 75
  145.02971 97.0 457
  145.0354 203.0 957
  150.07283 21.0 99
  162.05995 140.0 660
  163.0419 27.0 127
  164.04973 16.0 75
  164.05928 64.0 302
  174.9879 16.0 75
  180.00694 22.0 104
  210.45259 20.0 94
  247.08752 18.0 85
  255.51515 27.0 127
  270.11145 21.0 99
  274.98627 16.0 75
  275.0679 16.0 75
  289.56601 43.0 203
  291.10275 212.0 999
  291.13034 29.0 137
//