ACCESSION: MSBNK-RIKEN-PR310785
RECORD_TITLE: Glutamyl-S-(C3H7S)-cysteinylglycine; 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$NAME: Glutamyl-S-(C3H7S)-cysteinylglycine
CH$COMPOUND_CLASS: Peptides
CH$FORMULA: C₁₃H₂₃N₃O₆S₂
CH$EXACT_MASS: 381.472
CH$SMILES: CCCSSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C13H23N3O6S2/c1-2-5-23-24-7-9(12(20)15-6-11(18)19)16-10(17)4-3-8(14)13(21)22/h8-9H,2-7,14H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)
CH$LINK: INCHIKEY RGNVWSYKJVPEEP-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 3.78
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 382.1107

PK$SPLASH: splash10-0f89-1968000000-ec43a27e1c37208b14f7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  85.04346 58.0 205
  112.04125 25.0 89
  113.96194 21.0 74
  130.05171 92.0 326
  131.04918 23.0 81
  131.05624 16.0 57
  150.04755 44.0 156
  151.04794 17.0 60
  163.22821 16.0 57
  172.03156 19.0 67
  177.02995 44.0 156
  181.06557 27.0 96
  188.04379 17.0 60
  201.05458 27.0 96
  243.04961 16.0 57
  247.84911 20.0 71
  253.06511 76.0 269
  253.07588 88.0 312
  254.06984 16.0 57
  254.07945 17.0 60
  290.06766 18.0 64
  307.07642 41.0 145
  382.1077 282.0 999
//