ACCESSION: MSBNK-RIKEN-PR300041
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$SPLASH: splash10-002b-0095000000-5fd692375b4b332a5140
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  71.07376 6.0 6
  73.05081 10.0 10
  80.05067 6.0 6
  85.08817 9.0 9
  95.07377 10.0 10
  108.08018 55.0 55
  109.08663 16.0 16
  110.09772 11.0 11
  143.07541 13.0 13
  144.08208 5.0 5
  150.09019 5.0 5
  151.10542 6.0 6
  178.06364 6.0 6
  180.08267 7.0 7
  183.06879 25.0 25
  196.07658 25.0 25
  196.11201 7.0 7
  197.07654 9.0 9
  204.08249 7.0 7
  206.0956 21.0 21
  207.09756 5.0 5
  208.07594 9.0 9
  210.07985 5.0 5
  210.0898 6.0 6
  212.06717 12.0 12
  223.09221 19.0 19
  224.10747 39.0 39
  225.10379 62.0 62
  226.10536 14.0 14
  230.09526 19.0 19
  231.10464 6.0 6
  233.08403 17.0 17
  239.11649 22.0 22
  248.10934 28.0 28
  249.0943 7.0 7
  249.10367 13.0 13
  250.1106 7.0 7
  265.13376 178.0 178
  266.13824 48.0 48
  267.11304 18.0 18
  267.14117 7.0 7
  267.15314 5.0 5
  268.15802 42.0 42
  269.16321 6.0 6
  279.14963 27.0 27
  295.14224 7.0 7
  296.1525 832.0 831
  296.20175 19.0 19
  297.15643 185.0 185
  298.1575 21.0 21
  298.16974 8.0 8
  327.12527 6.0 6
  327.17126 1000.0 999
  327.22299 30.0 30
//