ACCESSION: MSBNK-RIKEN-PR301063
RECORD_TITLE: Ajmaline; 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$NAME: Ajmaline
CH$COMPOUND_CLASS: Ajmaline-sarpagine alkaloids
CH$FORMULA: C₂₀H₂₆N₂O₂
CH$EXACT_MASS: 326.44
CH$SMILES: CC[C@H]1[C@@H]2CC3[C@@H]4N(C)C5=CC=CC=C5[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O
CH$IUPAC: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14?,15-,16?,17-,18+,19+,20+/m0/s1
CH$LINK: INCHIKEY CJDRUOGAGYHKKD-UORGRDHFSA-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 4.126867
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 327.2067045

PK$SPLASH: splash10-004i-0956000000-08f5a00d156cdac0e0c2
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  69.0333 5.0 5
  81.0695 7.0 7
  93.0686 11.0 11
  93.07479 6.0 6
  95.08679 6.0 6
  106.06664 7.0 7
  108.07924 11.0 11
  109.06315 6.0 6
  110.06264 6.0 6
  110.09746 64.0 64
  111.07957 8.0 8
  118.06757 10.0 10
  120.08176 10.0 10
  122.09789 8.0 8
  130.06708 30.0 30
  131.07658 11.0 11
  132.08316 17.0 17
  134.09224 6.0 6
  134.09917 9.0 9
  135.10115 5.0 5
  136.07504 8.0 8
  138.09146 61.0 61
  138.09763 21.0 21
  144.0817 191.0 191
  145.08168 13.0 13
  145.09105 27.0 27
  146.05992 5.0 5
  146.09859 39.0 39
  147.09796 7.0 7
  152.10579 7.0 7
  156.09996 5.0 5
  157.08853 25.0 25
  158.09744 217.0 217
  159.09912 33.0 33
  160.07707 5.0 5
  160.11638 6.0 6
  162.0919 20.0 20
  167.0791 8.0 8
  168.08284 19.0 19
  169.08931 9.0 9
  169.09589 5.0 5
  170.09137 16.0 16
  170.10016 31.0 31
  171.10199 17.0 17
  172.07617 6.0 6
  172.11137 15.0 15
  172.12079 9.0 9
  173.0851 17.0 17
  173.1111 7.0 7
  174.08141 5.0 5
  174.09543 20.0 20
  181.09268 14.0 14
  182.09828 100.0 100
  183.09358 11.0 11
  183.10258 31.0 31
  184.1125 63.0 63
  185.10687 14.0 14
  185.11436 21.0 21
  194.09669 78.0 78
  195.10408 24.0 24
  196.11136 29.0 29
  196.12048 7.0 7
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  198.1338 7.0 7
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  208.10947 17.0 17
  208.12276 9.0 9
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  210.12944 84.0 84
  211.09776 9.0 9
  211.1264 20.0 20
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  212.10545 47.0 47
  212.11562 26.0 26
  212.14267 11.0 11
  213.10962 10.0 10
  220.11002 45.0 45
  221.10652 8.0 8
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  239.13078 5.0 5
  239.15508 57.0 57
  239.16743 16.0 16
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  240.16878 5.0 5
  248.13779 6.0 6
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  255.14897 19.0 19
  262.14496 8.0 8
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  264.15179 11.0 11
  264.17416 20.0 20
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  280.16318 7.0 7
  280.18134 9.0 9
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  291.18665 27.0 27
  292.15689 9.0 9
  292.16843 11.0 11
  292.1846 13.0 13
  309.17737 10.0 10
  309.1973 21.0 21
  310.1864 11.0 11
  327.1618 7.0 7
  327.20697 1000.0 999
//