ACCESSION: MSBNK-RIKEN-PR300021
RECORD_TITLE: Gelsenicine; 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: registered in RIKEN PlaSMA

CH$NAME: Gelsenicine
CH$COMPOUND_CLASS: Indoles and derivatives
CH$FORMULA: C₁₉H₂₂N₂O₃
CH$EXACT_MASS: 326.396
CH$SMILES: CCC1=N[C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)C1=CC=CC=C31
CH$IUPAC: InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
CH$LINK: INCHIKEY BIGABVPVCRHEES-NWPJSNQLSA-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 3.986933
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 327.170319

PK$SPLASH: splash10-004j-0195000000-38c96220a2b3802a9634
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  71.07401 13.0 13
  80.04715 6.0 6
  85.0887 5.0 5
  95.0713 9.0 9
  96.03946 6.0 6
  96.08175 9.0 9
  108.07761 26.0 26
  108.08282 26.0 26
  109.08875 23.0 23
  110.09505 7.0 7
  111.06625 9.0 9
  122.0588 9.0 9
  122.09174 6.0 6
  143.07091 13.0 13
  144.08217 6.0 6
  166.06346 5.0 5
  178.0616 11.0 11
  178.06984 6.0 6
  180.07866 7.0 7
  183.0677 18.0 18
  184.07582 7.0 7
  196.07504 18.0 18
  206.09569 21.0 21
  208.07228 13.0 13
  210.09364 6.0 6
  212.06659 7.0 7
  213.10423 7.0 7
  223.08536 7.0 7
  224.10648 44.0 44
  225.10283 77.0 77
  226.10509 13.0 13
  230.09602 22.0 22
  233.08316 15.0 15
  235.08731 9.0 9
  236.09042 9.0 9
  237.14006 7.0 7
  239.11841 24.0 24
  240.11734 6.0 6
  248.09956 14.0 14
  248.112 13.0 13
  249.09843 10.0 10
  265.13269 181.0 181
  266.13632 43.0 43
  267.11118 14.0 14
  267.14197 13.0 13
  268.15829 35.0 35
  279.13623 8.0 8
  279.14838 27.0 27
  280.14694 9.0 9
  295.14069 5.0 5
  296.10257 6.0 6
  296.15112 782.0 781
  296.20041 16.0 16
  297.15466 173.0 173
  298.15616 27.0 27
  327.12744 8.0 8
  327.1691 1000.0 999
  327.22189 30.0 30
//