ACCESSION: MSBNK-RIKEN-PR301300
RECORD_TITLE: Catharanthine; 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$NAME: Catharanthine
CH$COMPOUND_CLASS: Ibogan-type alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₂
CH$EXACT_MASS: 336.435
CH$SMILES: CCC1=C[C@@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@@](C2)([C@@H]13)C(=O)OC
CH$IUPAC: InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
CH$LINK: INCHIKEY CMKFQVZJOWHHDV-NQZBTDCJSA-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 5.038217
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 337.1910545

PK$SPLASH: splash10-000f-0907000000-8b3bbbdea6ec7e5d2af9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  77.03781 7.0 7
  91.0555 12.0 12
  93.07016 121.0 121
  105.06757 7.0 7
  117.07077 9.0 9
  133.06537 20.0 20
  144.08073 919.0 918
  144.11462 6.0 6
  145.08505 90.0 90
  146.08987 7.0 7
  156.08096 5.0 5
  165.09195 90.0 90
  166.09709 10.0 10
  168.08415 9.0 9
  173.10831 94.0 94
  174.11194 13.0 13
  218.10036 9.0 9
  219.10834 6.0 6
  220.11067 6.0 6
  234.12653 6.0 6
  248.14575 10.0 10
  308.15948 6.0 6
  337.19168 1000.0 999
  337.24414 23.0 23
//