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MassBank Record: PR300539

Strychnine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR300539
RECORD_TITLE: Strychnine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-000i-0229000000-042e2cd26f56811c9bc6
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  122.06247 6.0 6
  144.08261 14.0 14
  156.08211 21.0 21
  167.07533 6.0 6
  168.07852 7.0 7
  180.0806 5.0 5
  182.09485 5.0 5
  184.07697 123.0 123
  185.07657 14.0 14
  185.08371 10.0 10
  194.09697 13.0 13
  196.0769 10.0 10
  198.09351 12.0 12
  204.08255 5.0 5
  206.09868 7.0 7
  210.09184 8.0 8
  220.07585 20.0 20
  220.08963 5.0 5
  221.08243 5.0 5
  222.09167 45.0 45
  222.12958 9.0 9
  223.0975 5.0 5
  234.08827 12.0 12
  234.09784 7.0 7
  246.09018 7.0 7
  248.10739 14.0 14
  250.12508 5.0 5
  262.11868 19.0 19
  263.12109 6.0 6
  264.10287 94.0 94
  265.10681 17.0 17
  266.11557 7.0 7
  272.10785 14.0 14
  273.10648 5.0 5
  274.11612 8.0 8
  274.12634 6.0 6
  290.12057 12.0 12
  292.13422 7.0 7
  306.15152 7.0 7
  307.13086 7.0 7
  307.14862 16.0 16
  335.13525 9.0 9
  335.17639 1000.0 999
  335.22803 15.0 15
//

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