ACCESSION: MSBNK-RIKEN-PR300343
RECORD_TITLE: Gelsevirine; 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$NAME: Gelsevirine
CH$COMPOUND_CLASS: Gelsemium alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.434
CH$SMILES: CON1C(=O)[C@@]2([C@H]3[C@H]4[C@H]5CO[C@@H]2C[C@H]5[C@@]3(CN4C)C=C)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12-,14+,16+,17+,18-,20-,21-/m0/s1
CH$LINK: INCHIKEY SSSCMFCWHWCCEH-MTYPYGCKSA-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 4.0535
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 353.1859691

PK$SPLASH: splash10-0uk9-0019000000-f547676c80da5800d465
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  108.07995 16.0 16
  110.09576 35.0 35
  120.08118 8.0 8
  121.08945 6.0 6
  146.09535 5.0 5
  151.09738 9.0 9
  183.06589 6.0 6
  184.07135 6.0 6
  184.07817 7.0 7
  190.12169 5.0 5
  192.07913 5.0 5
  195.06398 9.0 9
  195.07198 7.0 7
  204.08267 7.0 7
  206.0947 6.0 6
  208.08025 7.0 7
  209.08617 7.0 7
  210.08858 7.0 7
  211.08528 25.0 25
  222.08684 9.0 9
  230.09401 7.0 7
  234.09552 6.0 6
  235.12561 5.0 5
  236.10693 8.0 8
  237.10797 12.0 12
  242.09602 14.0 14
  246.08554 5.0 5
  246.09682 9.0 9
  249.11546 7.0 7
  258.09122 13.0 13
  260.1055 45.0 45
  261.11234 12.0 12
  263.11975 8.0 8
  264.13312 7.0 7
  272.10556 10.0 10
  273.11688 8.0 8
  280.1655 11.0 11
  289.13406 18.0 18
  290.13464 7.0 7
  291.1496 38.0 38
  292.14572 6.0 6
  292.15677 8.0 8
  294.17328 16.0 16
  303.14322 8.0 8
  303.15421 6.0 6
  304.15485 17.0 17
  304.16479 7.0 7
  305.15833 5.0 5
  307.1507 8.0 8
  322.12686 6.0 6
  322.16742 421.0 421
  323.1713 109.0 109
  324.17508 20.0 20
  353.11682 9.0 9
  353.13864 5.0 5
  353.18567 1000.0 999
  353.24072 27.0 27
//