ACCESSION: MSBNK-RIKEN-PR300141
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$SPLASH: splash10-0a4i-0109000000-0e96460048f0ed5de5e3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  108.0809 17.0 17
  110.09629 11.0 11
  120.0781 9.0 9
  120.08674 6.0 6
  121.08985 19.0 19
  122.09538 55.0 55
  123.10021 9.0 9
  123.10629 9.0 9
  134.09186 11.0 11
  134.09859 13.0 13
  135.10489 6.0 6
  136.1106 70.0 70
  137.11449 8.0 8
  148.1107 6.0 6
  150.09053 19.0 19
  151.09251 5.0 5
  152.10713 16.0 16
  164.10165 7.0 7
  165.11229 7.0 7
  178.12341 51.0 51
  179.12103 8.0 8
  179.13022 14.0 14
  192.1329 7.0 7
  192.14131 9.0 9
  225.10962 7.0 7
  260.1076 5.0 5
  281.16119 12.0 12
  281.17148 7.0 7
  282.18985 7.0 7
  293.16357 20.0 20
  294.1684 7.0 7
  295.14758 7.0 7
  295.17825 8.0 8
  296.18796 41.0 41
  297.19461 13.0 13
  309.15973 382.0 382
  310.16156 80.0 80
  311.16693 7.0 7
  323.17758 34.0 34
  324.1832 402.0 402
  325.18619 109.0 109
  326.1879 11.0 11
  355.13892 5.0 5
  355.20255 1000.0 999
  355.25839 25.0 25
//