ACCESSION: MSBNK-RIKEN-PR300324
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$SPLASH: splash10-0uk9-0019000000-483ec2bb97929b63acaa
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  108.08038 16.0 16
  110.09589 26.0 26
  120.07973 9.0 9
  134.09871 7.0 7
  151.10117 11.0 11
  184.07507 8.0 8
  194.09636 8.0 8
  195.06581 8.0 8
  196.07768 5.0 5
  208.07533 7.0 7
  211.08278 17.0 17
  218.09634 7.0 7
  235.10083 7.0 7
  236.11021 5.0 5
  237.10126 10.0 10
  241.09587 6.0 6
  242.09929 8.0 8
  244.10857 6.0 6
  246.08601 5.0 5
  246.09601 6.0 6
  247.09389 5.0 5
  248.11223 11.0 11
  249.10777 5.0 5
  251.12944 5.0 5
  258.0939 10.0 10
  260.09485 6.0 6
  260.10925 39.0 39
  261.11322 9.0 9
  261.13779 7.0 7
  262.1127 6.0 6
  262.12186 8.0 8
  262.15198 6.0 6
  263.12216 7.0 7
  263.13092 5.0 5
  272.10037 11.0 11
  273.11319 17.0 17
  274.12418 8.0 8
  279.12598 7.0 7
  280.16959 9.0 9
  289.13757 13.0 13
  291.15283 33.0 33
  292.16138 6.0 6
  294.18045 7.0 7
  303.15082 10.0 10
  304.15848 24.0 24
  322.12515 7.0 7
  322.16809 392.0 392
  323.17203 120.0 120
  324.17505 19.0 19
  353.12039 6.0 6
  353.13614 8.0 8
  353.18588 1000.0 999
  353.24106 21.0 21
//