ACCESSION: MSBNK-RIKEN-PR300960
RECORD_TITLE: Corynanthine; 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$NAME: Corynanthine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-UHFFFAOYSA-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 4.353017
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 355.2016192

PK$SPLASH: splash10-0006-0900000000-7d09fc50b0ce65c7eb5f
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  77.04079 6.0 6
  79.05559 12.0 12
  80.04778 9.0 9
  80.05432 5.0 5
  80.0621 5.0 5
  91.0556 61.0 61
  92.04671 6.0 6
  93.06356 13.0 13
  93.07413 6.0 6
  94.06313 22.0 22
  94.07246 6.0 6
  103.05642 32.0 32
  105.0675 9.0 9
  106.06597 20.0 20
  107.08406 7.0 7
  108.07905 6.0 6
  115.05437 128.0 128
  116.05205 6.0 6
  116.06226 20.0 20
  117.05836 54.0 54
  117.06931 271.0 271
  118.06516 34.0 34
  118.07597 32.0 32
  119.04992 9.0 9
  119.07391 6.0 6
  120.08383 8.0 8
  127.05371 149.0 149
  128.04419 18.0 18
  128.04987 33.0 33
  128.0574 25.0 25
  128.0657 11.0 11
  129.0652 21.0 21
  129.67798 5.0 5
  130.06523 55.0 55
  131.07153 19.0 19
  132.07951 22.0 22
  134.0961 50.0 50
  135.09912 8.0 8
  136.07954 9.0 9
  136.11174 5.0 5
  138.09828 5.0 5
  142.06839 13.0 13
  143.05754 11.0 11
  143.07268 254.0 254
  144.05913 7.0 7
  144.08083 1000.0 999
  145.06886 8.0 8
  145.08495 115.0 115
  146.09012 13.0 13
  154.06264 9.0 9
  155.07439 6.0 6
  156.07788 10.0 10
  157.07272 5.0 5
  157.08646 9.0 9
  158.09799 16.0 16
  162.08292 6.0 6
  162.0928 13.0 13
  167.07507 28.0 28
  168.07703 17.0 17
  168.08675 13.0 13
  169.08124 5.0 5
  180.07843 11.0 11
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  181.08981 15.0 15
  182.09383 7.0 7
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  192.07437 7.0 7
  192.10199 11.0 11
  193.09242 20.0 20
  194.09552 11.0 11
  195.09651 6.0 6
  204.08168 14.0 14
  205.07991 10.0 10
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  206.09911 29.0 29
  207.10315 7.0 7
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  217.09645 14.0 14
  218.09502 29.0 29
  218.10464 9.0 9
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  220.11275 17.0 17
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  234.0954 6.0 6
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  246.13654 11.0 11
  260.09653 5.0 5
//