ACCESSION: MSBNK-RIKEN-PR300001
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$SPLASH: splash10-004j-0096000000-236b64b09cca0d16c2ba
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  71.07359 14.0 14
  85.08996 8.0 8
  95.07169 8.0 8
  96.07992 7.0 7
  108.08002 44.0 44
  109.08315 9.0 9
  109.09197 8.0 8
  111.06929 6.0 6
  122.05573 8.0 8
  122.09512 7.0 7
  136.11131 5.0 5
  143.07327 15.0 15
  178.06615 11.0 11
  180.08084 7.0 7
  183.07002 11.0 11
  196.07584 22.0 22
  196.10924 9.0 9
  197.07256 5.0 5
  206.09657 18.0 18
  208.07721 8.0 8
  210.0856 7.0 7
  222.09407 7.0 7
  223.092 6.0 6
  223.09999 8.0 8
  224.10683 35.0 35
  225.10522 63.0 63
  226.10736 8.0 8
  230.09277 11.0 11
  230.10182 10.0 10
  231.09137 7.0 7
  232.0959 6.0 6
  233.08545 11.0 11
  235.09023 7.0 7
  236.10143 5.0 5
  237.09821 5.0 5
  239.1188 22.0 22
  240.11978 7.0 7
  248.10713 30.0 30
  249.09923 6.0 6
  249.1109 8.0 8
  250.10194 5.0 5
  251.11934 6.0 6
  265.1022 5.0 5
  265.13425 176.0 176
  266.1384 30.0 30
  267.1123 17.0 17
  267.1481 10.0 10
  268.1582 35.0 35
  269.15634 7.0 7
  279.13931 6.0 6
  279.15143 25.0 25
  296.15256 724.0 723
  296.2019 15.0 15
  297.1557 164.0 164
  298.15936 20.0 20
  327.12006 7.0 7
  327.17184 1000.0 999
  327.22433 28.0 28
//