ACCESSION: MSBNK-RIKEN-PR300171
RECORD_TITLE: Humantenine; 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$NAME: Humantenine
CH$COMPOUND_CLASS: Gelsemium alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: CON1C(=O)[C@@]2(C[C@H]3[C@H]4CO[C@H]2C[C@@H]4\C(CN3C)=C\C)C2=CC=CC=C12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15+,18+,19+,21+/m1/s1
CH$LINK: INCHIKEY SJKRPUOXUNOPOP-HEXYGZIHSA-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 4.632933
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$SPLASH: splash10-0a4i-0729000000-642bb1d1cc22e436d9a3
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  82.06631 6.0 6
  94.06558 9.0 9
  96.08019 7.0 7
  98.09695 5.0 5
  105.07109 10.0 10
  107.07481 5.0 5
  108.08002 43.0 43
  109.08617 9.0 9
  110.09503 22.0 22
  119.08115 7.0 7
  119.08973 6.0 6
  120.07961 27.0 27
  120.08802 8.0 8
  121.0883 49.0 49
  122.09591 170.0 170
  123.10335 65.0 65
  124.10884 16.0 16
  130.0665 8.0 8
  132.0448 11.0 11
  132.07939 5.0 5
  134.09566 50.0 50
  135.10254 27.0 27
  136.077 10.0 10
  136.11102 136.0 136
  137.11427 27.0 27
  138.12427 8.0 8
  140.10527 6.0 6
  144.07967 7.0 7
  146.05798 6.0 6
  148.08667 14.0 14
  148.11197 21.0 21
  149.11842 10.0 10
  150.09027 53.0 53
  150.12651 21.0 21
  151.09761 17.0 17
  151.13264 12.0 12
  152.1057 48.0 48
  153.11021 11.0 11
  156.08012 6.0 6
  158.05991 8.0 8
  162.127 20.0 20
  163.13048 6.0 6
  164.10768 36.0 36
  164.14108 9.0 9
  165.10878 9.0 9
  165.11595 11.0 11
  178.12241 124.0 124
  179.12737 55.0 55
  180.1308 6.0 6
  192.13844 47.0 47
  193.13901 11.0 11
  194.09479 5.0 5
  196.07584 11.0 11
  198.07771 9.0 9
  208.07747 5.0 5
  211.08736 7.0 7
  211.12689 5.0 5
  213.14076 6.0 6
  220.11516 5.0 5
  222.0929 6.0 6
  225.10156 28.0 28
  226.10262 7.0 7
  234.08871 8.0 8
  239.11874 14.0 14
  248.1046 6.0 6
  250.11484 6.0 6
  251.12537 5.0 5
  252.13231 5.0 5
  252.14275 7.0 7
  253.13512 9.0 9
  260.10501 9.0 9
  262.12778 6.0 6
  265.13214 9.0 9
  266.17679 5.0 5
  279.15002 16.0 16
  281.1626 54.0 54
  282.15707 5.0 5
  282.17291 22.0 22
  282.19052 8.0 8
  283.18777 6.0 6
  293.14499 11.0 11
  293.16306 51.0 51
  294.1731 10.0 10
  295.14325 13.0 13
  295.17007 9.0 9
  295.17862 19.0 19
  295.19144 9.0 9
  296.1488 9.0 9
  296.18719 49.0 49
  296.19724 17.0 17
  297.18704 8.0 8
  309.11514 9.0 9
  309.15927 1000.0 999
  309.21002 10.0 10
  310.16333 227.0 227
  311.16479 32.0 32
  323.17712 66.0 66
  324.18176 139.0 139
  325.17743 18.0 18
  325.18988 18.0 18
  325.19913 8.0 8
  355.20755 14.0 14
//