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MassBank Record: PR310787

Glutamyl-S-(C8H17O)-cysteinylglycine; LC-ESI-QTOF; MS2

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

ACCESSION: PR310787
RECORD_TITLE: Glutamyl-S-(C8H17O)-cysteinylglycine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Glutamyl-S-(C8H17O)-cysteinylglycine
CH$COMPOUND_CLASS: Peptides
CH$FORMULA: C18H33N3O7S
CH$EXACT_MASS: 435.541
CH$SMILES: O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSC(O)CCCCCCC
CH$IUPAC: InChI=1S/C18H33N3O7S/c1-2-3-4-5-6-7-16(25)29-11-13(17(26)20-10-15(23)24)21-14(22)9-8-12(19)18(27)28/h12-13,16,25H,2-11,19H2,1H3,(H,20,26)(H,21,22)(H,23,24)(H,27,28)
CH$LINK: INCHIKEY APSYQIWGNKNOQE-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 4.58
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 436.2115

PK$SPLASH: splash10-000l-0932400000-ceb795e3558fb7a16bdd
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  85.01422 17.0 71
  107.08436 20.0 84
  112.0452 21.0 88
  115.12622 28.0 117
  130.05249 17.0 71
  144.01602 17.0 71
  146.00975 17.0 71
  153.13049 28.0 117
  159.0826 49.0 205
  161.09796 21.0 88
  162.01956 93.0 389
  162.02916 40.0 167
  162.10666 18.0 75
  177.02765 20.0 84
  186.13091 38.0 159
  187.11745 17.0 71
  290.13376 112.0 468
  290.15958 39.0 163
  291.15363 20.0 84
  296.69189 20.0 84
  307.15073 17.0 71
  307.16873 76.0 318
  307.18427 20.0 84
  362.1748 17.0 71
  436.21243 239.0 999
//

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