ACCESSION: MSBNK-RIKEN-PR301043
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$SPLASH: splash10-004i-0956000000-f88cca8a2c570cb333f6
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  80.04997 13.0 13
  82.06377 5.0 5
  93.07083 5.0 5
  108.08132 20.0 20
  110.06222 14.0 14
  110.09682 64.0 64
  110.10799 5.0 5
  111.07596 5.0 5
  111.08437 9.0 9
  118.06779 6.0 6
  120.07859 9.0 9
  121.08282 6.0 6
  123.08004 5.0 5
  126.09135 11.0 11
  130.06505 16.0 16
  131.07318 16.0 16
  132.07442 7.0 7
  132.08302 16.0 16
  132.08928 5.0 5
  134.09737 9.0 9
  136.08034 18.0 18
  136.11285 7.0 7
  138.09308 64.0 64
  139.08821 5.0 5
  144.08153 171.0 171
  145.08418 14.0 14
  145.09248 9.0 9
  146.09641 46.0 46
  156.10075 12.0 12
  157.08646 14.0 14
  157.09273 17.0 17
  158.09808 195.0 195
  159.08896 6.0 6
  159.10031 24.0 24
  160.10782 6.0 6
  162.09547 8.0 8
  167.07094 9.0 9
  168.08147 22.0 22
  169.08922 15.0 15
  170.09029 17.0 17
  170.09811 28.0 28
  171.09961 17.0 17
  172.07306 8.0 8
  172.10222 14.0 14
  172.11322 24.0 24
  172.121 10.0 10
  173.08057 19.0 19
  173.11803 7.0 7
  174.09322 18.0 18
  181.08693 18.0 18
  181.09526 8.0 8
  182.09828 105.0 105
  183.10211 33.0 33
  184.11429 71.0 71
  185.11201 35.0 35
  194.08434 6.0 6
  194.09882 47.0 47
  195.10439 24.0 24
  196.11395 27.0 27
  197.11516 10.0 10
  197.12698 8.0 8
  198.12405 6.0 6
  198.1337 6.0 6
  200.10806 11.0 11
  208.11395 19.0 19
  209.11214 12.0 12
  210.09598 9.0 9
  210.11636 12.0 12
  210.12944 82.0 82
  211.09578 6.0 6
  211.10634 8.0 8
  211.12648 26.0 26
  211.13541 10.0 10
  212.10828 64.0 64
  213.10428 11.0 11
  219.10803 5.0 5
  220.11266 45.0 45
  221.1171 24.0 24
  222.1107 5.0 5
  222.12602 19.0 19
  222.13829 9.0 9
  223.12953 6.0 6
  223.14249 6.0 6
  224.11362 5.0 5
  224.13559 6.0 6
  225.14565 6.0 6
  226.1225 31.0 31
  226.15814 15.0 15
  235.12198 10.0 10
  235.13756 20.0 20
  236.13982 13.0 13
  237.12814 15.0 15
  237.14532 22.0 22
  238.12587 71.0 71
  238.14662 9.0 9
  238.15842 14.0 14
  239.13487 12.0 12
  239.15707 50.0 50
  240.12912 7.0 7
  240.16457 6.0 6
  245.1169 9.0 9
  247.13376 7.0 7
  248.12582 6.0 6
  248.13927 11.0 11
  252.17699 5.0 5
  255.14325 11.0 11
  255.15749 18.0 18
  262.15479 9.0 9
  263.14536 7.0 7
  263.16556 8.0 8
  264.13867 14.0 14
  264.16241 9.0 9
  264.18112 15.0 15
  265.1781 9.0 9
  266.15439 9.0 9
  274.16028 10.0 10
  275.16364 7.0 7
  280.16827 8.0 8
  291.19061 30.0 30
  292.16638 14.0 14
  292.18192 20.0 20
  309.18369 6.0 6
  309.20349 26.0 26
  310.18814 18.0 18
  327.146 7.0 7
  327.17099 8.0 8
  327.20825 1000.0 999
//