ACCESSION: MSBNK-RIKEN-PR300940
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$SPLASH: splash10-0006-0900000000-ccbcae91eeb95c82876c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  79.05588 11.0 11
  91.05495 33.0 33
  91.06075 14.0 14
  93.06018 6.0 6
  94.06532 45.0 45
  95.07343 8.0 8
  103.05423 16.0 16
  105.07234 14.0 14
  106.06434 12.0 12
  106.0713 8.0 8
  107.07424 11.0 11
  108.07903 11.0 11
  115.05455 98.0 98
  116.04631 9.0 9
  116.0621 16.0 16
  117.05762 19.0 19
  117.06987 243.0 243
  118.06506 20.0 20
  118.0738 26.0 26
  118.08146 9.0 9
  119.04881 6.0 6
  119.08526 7.0 7
  120.08249 13.0 13
  127.05541 157.0 157
  128.05234 85.0 85
  128.06696 6.0 6
  129.06046 6.0 6
  129.06929 14.0 14
  130.06467 68.0 68
  131.07338 11.0 11
  131.0799 6.0 6
  132.08163 12.0 12
  133.05725 6.0 6
  134.09798 35.0 35
  138.08923 9.0 9
  142.06439 13.0 13
  142.07031 10.0 10
  143.073 267.0 267
  144.05074 6.0 6
  144.05916 9.0 9
  144.08173 1000.0 999
  145.08427 145.0 145
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  146.10307 9.0 9
  152.11209 7.0 7
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  156.08223 6.0 6
  157.08522 8.0 8
  158.08969 15.0 15
  158.1006 6.0 6
  162.09271 18.0 18
  167.07491 22.0 22
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  169.0862 6.0 6
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  180.08836 8.0 8
  180.10904 11.0 11
  181.08661 7.0 7
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  192.08044 9.0 9
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  194.09529 31.0 31
  195.10796 10.0 10
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  206.09529 15.0 15
  207.09946 8.0 8
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  219.10722 8.0 8
  220.11302 28.0 28
  230.09779 23.0 23
  231.11006 7.0 7
  232.11401 18.0 18
  234.13074 5.0 5
  244.11919 9.0 9
//