ACCESSION: MSBNK-RIKEN-PR301281
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$SPLASH: splash10-0006-2930000000-358c5256f835cf251827
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  59.01171 11.0 11
  76.96898 5.0 5
  77.03877 83.0 83
  78.04275 10.0 10
  79.05253 8.0 8
  79.13106 5.0 5
  91.05423 184.0 184
  91.06235 22.0 22
  91.24845 5.0 5
  92.05991 25.0 25
  93.07056 164.0 164
  93.67709 5.0 5
  94.07259 25.0 25
  94.07722 9.0 9
  103.05479 31.0 31
  103.0619 7.0 7
  105.06084 6.0 6
  105.07018 67.0 67
  105.0781 6.0 6
  106.03697 6.0 6
  115.05424 79.0 79
  116.06049 17.0 17
  117.05744 21.0 21
  117.06734 69.0 69
  117.07407 55.0 55
  118.07389 15.0 15
  127.05099 45.0 45
  127.05695 41.0 41
  128.05069 100.0 100
  129.04491 7.0 7
  129.05835 33.0 33
  130.06688 24.0 24
  131.06351 10.0 10
  131.07108 7.0 7
  133.04405 5.0 5
  133.06792 27.0 27
  134.06583 9.0 9
  142.06458 15.0 15
  143.05946 8.0 8
  143.0732 190.0 190
  144.08058 1000.0 999
  145.08368 108.0 108
  154.07098 13.0 13
  157.08791 5.0 5
  165.06648 7.0 7
  165.07413 16.0 16
  166.06105 8.0 8
  167.07407 23.0 23
  168.07127 7.0 7
  168.07837 16.0 16
  169.0791 8.0 8
  176.07381 7.0 7
  178.06668 9.0 9
  178.07529 10.0 10
  180.07626 20.0 20
  180.0842 27.0 27
  181.08632 9.0 9
  189.75145 6.0 6
  190.06657 7.0 7
  191.06609 10.0 10
  192.07594 9.0 9
  193.08543 13.0 13
  194.09618 7.0 7
  195.08823 5.0 5
  203.0652 5.0 5
  203.07561 12.0 12
  204.06224 10.0 10
  204.07901 114.0 114
  205.08743 88.0 88
  206.09378 41.0 41
  217.091 60.0 60
  218.09698 157.0 157
  218.71062 5.0 5
  219.07982 8.0 8
  219.10207 81.0 81
  219.11685 12.0 12
  220.0793 12.0 12
  220.10109 8.0 8
  220.11313 16.0 16
  230.0829 6.0 6
  230.09099 7.0 7
  231.09856 6.0 6
  232.07306 11.0 11
  232.09247 7.0 7
  232.11586 29.0 29
  233.11368 9.0 9
  233.12537 39.0 39
  235.13574 7.0 7
  246.10077 10.0 10
  248.14366 13.0 13
  337.19217 21.0 21
//