ACCESSION: MSBNK-RIKEN-PR310783
RECORD_TITLE: Glutamyl-S-(C3H5)-Cysteine sulfoxide; 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$NAME: Glutamyl-S-(C3H5)-Cysteine sulfoxide
CH$COMPOUND_CLASS: Peptides
CH$FORMULA: C₁₁H₁₈N₂O₆S
CH$EXACT_MASS: 306.338
CH$SMILES: O=C(O)C(N)CCC(=O)NC(C(=O)O)CS(=O)C=CC
CH$IUPAC: InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)
CH$LINK: INCHIKEY LMNDKWXDMBGGAL-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 1.79
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 307.0975

PK$SPLASH: splash10-0159-3980000000-5721697540e6159fb96a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  68.05289 17.0 33
  70.44196 16.0 31
  84.04323 72.0 141
  84.05191 25.0 49
  88.03898 118.0 231
  89.04704 18.0 35
  96.04681 19.0 37
  97.03199 37.0 72
  99.06115 25.0 49
  109.03065 16.0 31
  125.06808 45.0 88
  130.05145 334.0 654
  131.05237 25.0 49
  132.05617 58.0 114
  136.07208 30.0 59
  145.04709 21.0 41
  151.02902 26.0 51
  166.05327 30.0 59
  166.05753 69.0 135
  168.06451 39.0 76
  178.04926 27.0 53
  178.05908 77.0 151
  179.05748 24.0 47
  200.03757 16.0 31
  204.06012 20.0 39
  214.07159 111.0 217
  217.08386 510.0 999
  218.08179 74.0 145
  227.5002 24.0 47
  249.0489 20.0 39
  253.15404 21.0 41
  258.77191 17.0 33
  307.09552 91.0 178
//