ACCESSION: MSBNK-RIKEN-PR301083
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$SPLASH: splash10-004i-0957000000-b3b7e95dd418873fc1f9
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  80.05008 9.0 9
  81.07067 10.0 10
  93.07107 6.0 6
  106.06789 5.0 5
  107.08396 8.0 8
  108.07822 9.0 9
  108.08342 11.0 11
  109.06966 6.0 6
  110.05665 6.0 6
  110.06174 11.0 11
  110.09695 69.0 69
  111.08074 12.0 12
  111.09638 7.0 7
  120.08113 12.0 12
  122.09464 8.0 8
  126.09212 8.0 8
  130.06569 15.0 15
  131.07224 8.0 8
  132.0753 9.0 9
  132.08406 12.0 12
  133.09941 5.0 5
  134.09775 5.0 5
  136.07587 8.0 8
  138.092 38.0 38
  144.08121 175.0 175
  145.08029 8.0 8
  145.08612 21.0 21
  146.09155 19.0 19
  146.09888 23.0 23
  152.11017 5.0 5
  157.08382 12.0 12
  157.09288 14.0 14
  158.09718 172.0 172
  159.09108 7.0 7
  159.10106 26.0 26
  159.10805 7.0 7
  162.08748 5.0 5
  164.11072 9.0 9
  168.08208 14.0 14
  169.09209 18.0 18
  170.08281 5.0 5
  170.09663 33.0 33
  170.10382 12.0 12
  171.09912 8.0 8
  172.07751 9.0 9
  172.10628 9.0 9
  172.1165 17.0 17
  173.08784 7.0 7
  174.09053 25.0 25
  181.09152 13.0 13
  182.09727 86.0 86
  182.12172 5.0 5
  183.10159 30.0 30
  184.11252 69.0 69
  184.12775 6.0 6
  185.10825 20.0 20
  185.12071 5.0 5
  186.09521 5.0 5
  194.09695 58.0 58
  195.09824 17.0 17
  195.10928 16.0 16
  196.11252 44.0 44
  197.11813 15.0 15
  198.12949 6.0 6
  207.10451 8.0 8
  208.11296 25.0 25
  209.10573 8.0 8
  209.12027 10.0 10
  210.09283 9.0 9
  210.12833 91.0 91
  211.1256 23.0 23
  211.13783 9.0 9
  212.10632 53.0 53
  212.14359 6.0 6
  213.11273 10.0 10
  220.11102 46.0 46
  221.11833 16.0 16
  222.10912 8.0 8
  222.1297 21.0 21
  223.13023 16.0 16
  223.14832 6.0 6
  224.1376 5.0 5
  224.14728 6.0 6
  226.1132 9.0 9
  226.12779 20.0 20
  226.16057 13.0 13
  232.11372 8.0 8
  234.13002 6.0 6
  235.11978 14.0 14
  235.13063 9.0 9
  236.1313 10.0 10
  236.14395 8.0 8
  237.13596 13.0 13
  237.14496 19.0 19
  238.10396 7.0 7
  238.12389 49.0 49
  238.14729 7.0 7
  238.15762 11.0 11
  238.16882 9.0 9
  239.11583 7.0 7
  239.12784 6.0 6
  239.15668 66.0 66
  240.14398 7.0 7
  240.15891 14.0 14
  248.14857 6.0 6
  253.18048 6.0 6
  255.14642 8.0 8
  255.15662 8.0 8
  262.1582 11.0 11
  263.16052 9.0 9
  264.16586 7.0 7
  264.17654 20.0 20
  266.15045 9.0 9
  266.16064 5.0 5
  274.15982 6.0 6
  276.16861 5.0 5
  282.18674 6.0 6
  291.18576 16.0 16
  292.17578 12.0 12
  309.19788 32.0 32
  310.17093 6.0 6
  310.19223 11.0 11
  310.21188 6.0 6
  327.17105 6.0 6
  327.2077 1000.0 999
//