ACCESSION: MSBNK-RIKEN-PR300500
RECORD_TITLE: Strychnine; 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$NAME: Strychnine
CH$COMPOUND_CLASS: Strychnos alkaloids
CH$FORMULA: C₂₁H₂₂N₂O₂
CH$EXACT_MASS: 334.419
CH$SMILES: O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1C1=CC=CC=C61
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
CH$LINK: INCHIKEY QMGVPVSNSZLJIA-FVWCLLPLSA-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 3.456917
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 335.1754044

PK$SPLASH: splash10-000i-0239000000-a937a9870ad1ce6ca02d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  95.04919 5.0 5
  108.0826 7.0 7
  144.07338 7.0 7
  144.08226 16.0 16
  156.07326 8.0 8
  156.08376 21.0 21
  168.08284 11.0 11
  184.07596 139.0 139
  185.07854 24.0 24
  194.09596 18.0 18
  195.09894 5.0 5
  199.09233 7.0 7
  206.10144 7.0 7
  220.07744 19.0 19
  220.11285 6.0 6
  221.07945 10.0 10
  222.09129 46.0 46
  222.13023 6.0 6
  223.09926 7.0 7
  234.09189 23.0 23
  234.13101 6.0 6
  244.11752 6.0 6
  246.08794 8.0 8
  248.10666 13.0 13
  262.12274 28.0 28
  263.11868 6.0 6
  264.10367 100.0 100
  265.10114 11.0 11
  265.11017 9.0 9
  266.11319 9.0 9
  266.12659 7.0 7
  272.10812 12.0 12
  274.12741 6.0 6
  290.11905 8.0 8
  292.12891 8.0 8
  306.14935 6.0 6
  307.14716 25.0 25
  335.17639 1000.0 999
  335.23047 14.0 14
//