ACCESSION: MSBNK-RIKEN-PR300161
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$SPLASH: splash10-0a4i-0109000000-18425008572170811a3f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  108.0809 11.0 11
  110.09719 8.0 8
  119.08766 6.0 6
  120.07764 7.0 7
  120.08371 6.0 6
  121.08839 19.0 19
  122.09613 64.0 64
  123.10299 16.0 16
  132.04417 6.0 6
  134.09554 18.0 18
  135.10037 9.0 9
  136.11194 57.0 57
  137.11797 7.0 7
  150.09052 23.0 23
  150.13065 8.0 8
  151.13435 6.0 6
  152.10591 13.0 13
  158.06093 5.0 5
  162.1275 7.0 7
  164.1044 8.0 8
  165.11378 6.0 6
  178.12222 54.0 54
  179.12955 21.0 21
  192.1362 16.0 16
  199.08865 5.0 5
  225.10237 8.0 8
  239.12003 7.0 7
  279.1532 5.0 5
  281.16501 12.0 12
  282.17862 8.0 8
  293.16394 9.0 9
  295.14883 6.0 6
  295.17169 5.0 5
  296.18719 55.0 55
  297.19415 11.0 11
  309.15952 377.0 377
  310.16382 86.0 86
  311.16693 13.0 13
  323.17276 28.0 28
  324.18365 370.0 370
  324.23502 6.0 6
  325.18753 98.0 98
  326.19241 17.0 17
  355.14227 8.0 8
  355.20181 1000.0 999
  355.25565 31.0 31
//