ACCESSION: MSBNK-RIKEN-PR300151
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$SPLASH: splash10-0a4i-0729000000-e04456e54b5e0881204e
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  94.06594 8.0 8
  96.08067 9.0 9
  98.09503 7.0 7
  107.07314 8.0 8
  108.08035 32.0 32
  109.08926 8.0 8
  110.09154 7.0 7
  110.09782 34.0 34
  111.10064 6.0 6
  119.0836 14.0 14
  120.08118 32.0 32
  121.08802 63.0 63
  122.09626 185.0 185
  123.09019 6.0 6
  123.10305 68.0 68
  124.11211 11.0 11
  130.06645 6.0 6
  131.08745 5.0 5
  132.04303 11.0 11
  134.09625 53.0 53
  135.10384 20.0 20
  136.07539 8.0 8
  136.1118 179.0 179
  137.11691 29.0 29
  144.08545 6.0 6
  148.08372 6.0 6
  148.09244 6.0 6
  148.10927 10.0 10
  148.11781 8.0 8
  149.11475 8.0 8
  150.09044 54.0 54
  150.12627 29.0 29
  151.09642 15.0 15
  151.13655 17.0 17
  152.10141 12.0 12
  152.11099 22.0 22
  153.1122 13.0 13
  156.078 5.0 5
  162.12648 20.0 20
  164.10674 32.0 32
  164.14418 18.0 18
  165.11313 9.0 9
  177.11578 6.0 6
  178.12335 129.0 129
  179.12959 44.0 44
  180.13246 5.0 5
  192.13954 54.0 54
  193.14914 5.0 5
  199.0873 7.0 7
  208.07886 8.0 8
  208.11153 8.0 8
  211.09439 8.0 8
  213.09979 5.0 5
  222.09232 7.0 7
  222.12936 8.0 8
  225.10236 27.0 27
  234.09824 5.0 5
  237.09958 6.0 6
  239.11731 14.0 14
  241.13568 7.0 7
  248.10907 12.0 12
  252.13054 10.0 10
  252.14648 8.0 8
  253.13631 11.0 11
  260.10745 14.0 14
  262.12219 11.0 11
  264.13611 6.0 6
  265.14166 10.0 10
  267.14795 8.0 8
  279.14838 13.0 13
  281.16592 57.0 57
  282.15775 6.0 6
  282.16867 11.0 11
  282.18335 16.0 16
  283.19217 6.0 6
  291.14871 7.0 7
  293.13788 8.0 8
  293.15863 18.0 18
  293.16956 30.0 30
  294.17319 21.0 21
  295.14517 27.0 27
  295.16824 9.0 9
  295.18726 10.0 10
  296.17801 18.0 18
  296.19281 45.0 45
  297.18872 10.0 10
  307.17477 5.0 5
  309.12057 9.0 9
  309.16064 1000.0 999
  309.21143 9.0 9
  310.12509 8.0 8
  310.1637 221.0 221
  311.16577 31.0 31
  323.1777 74.0 74
  324.18509 161.0 161
  325.19016 44.0 44
  355.20078 19.0 19
//