ACCESSION: MSBNK-RIKEN-PR310786
RECORD_TITLE: Glutamyl-S-(C4H7O2)-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$NAME: Glutamyl-S-(C4H7O2)-cysteinylglycine
CH$COMPOUND_CLASS: Peptides
CH$FORMULA: C₁₄H₂₃N₃O₈S
CH$EXACT_MASS: 393.416
CH$SMILES: O=C(O)CNC(=O)C(NC(=O)CCC(N)C(=O)O)CSCC(C(=O)O)C
CH$IUPAC: InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)
CH$LINK: INCHIKEY JQWABENXVMJJMW-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 2.36
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 394.129

PK$SPLASH: splash10-00kf-0695000000-1967322f1d4d1f75b403
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  69.03059 18.0 19
  69.03463 64.0 68
  84.04578 70.0 74
  91.02435 20.0 21
  99.02553 19.0 20
  100.01982 16.0 17
  116.01522 38.0 40
  116.02143 15.0 16
  116.05162 56.0 60
  116.06033 32.0 34
  118.01859 22.0 23
  127.01154 17.0 18
  127.02314 19.0 20
  129.07028 42.0 45
  130.04781 52.0 55
  130.05716 48.0 51
  142.03152 29.0 31
  143.99625 61.0 65
  144.01074 166.0 176
  144.01973 26.0 28
  144.04068 50.0 53
  144.0519 110.0 117
  145.00023 27.0 29
  145.01086 17.0 18
  145.04407 24.0 26
  146.04214 23.0 24
  162.03033 21.0 22
  162.05478 170.0 181
  162.06351 116.0 123
  164.052 18.0 19
  165.05798 17.0 18
  171.08809 19.0 20
  172.04439 57.0 61
  179.04805 23.0 24
  187.04468 24.0 26
  202.05463 29.0 31
  227.09126 22.0 23
  229.0722 30.0 32
  230.05089 236.0 251
  231.04562 48.0 51
  231.05875 38.0 40
  232.03011 18.0 19
  232.04131 20.0 21
  232.05525 16.0 17
  246.97885 18.0 19
  247.0634 22.0 23
  247.07616 60.0 64
  247.54045 18.0 19
  248.05739 184.0 196
  249.05927 33.0 35
  251.03889 16.0 17
  265.08023 282.0 300
  265.08801 561.0 596
  265.29541 20.0 21
  266.07922 25.0 27
  266.08945 25.0 27
  267.08243 72.0 77
  305.11664 16.0 17
  319.09344 125.0 133
  321.09818 17.0 18
  376.31665 20.0 21
  394.09378 26.0 28
  394.12875 940.0 999
  394.15176 37.0 39
//