ACCESSION: MSBNK-RIKEN-PR309068
RECORD_TITLE: S-(2-Carboxypropyl)glutathione; 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$NAME: S-(2-Carboxypropyl)glutathione
CH$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 NEGATIVE
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 2.37
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 392.1125

PK$SPLASH: splash10-0006-0967000000-0181e31d58f06778b9cf
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  99.05719 25.0 78
  112.03194 18.0 56
  118.31078 18.0 56
  127.0461 16.0 50
  128.03152 16.0 50
  128.04054 57.0 177
  129.03835 20.0 62
  143.04448 80.0 249
  144.03999 18.0 56
  145.05869 19.0 59
  146.0424 33.0 103
  160.00728 24.0 75
  167.04407 16.0 50
  170.03493 18.0 56
  177.03708 23.0 72
  179.04271 68.0 212
  184.10614 16.0 50
  210.09492 17.0 53
  254.07718 127.0 395
  272.09116 119.0 370
  273.08707 17.0 53
  275.10513 16.0 50
  288.06274 16.0 50
  306.07443 41.0 128
  306.09174 18.0 56
  374.11292 16.0 50
  392.10944 321.0 999
//