ACCESSION: MSBNK-RIKEN-PR300122
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$SPLASH: splash10-0a4i-0109000000-650402aeb6488e5e299d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  94.0654 7.0 7
  108.08012 15.0 15
  109.09061 5.0 5
  110.09431 6.0 6
  120.08032 16.0 16
  121.08874 14.0 14
  122.09595 57.0 57
  123.09763 9.0 9
  123.10301 19.0 19
  132.04616 7.0 7
  134.09627 20.0 20
  135.10439 6.0 6
  136.11124 58.0 58
  137.11438 10.0 10
  148.10951 8.0 8
  149.12216 5.0 5
  150.09071 17.0 17
  150.09688 6.0 6
  150.1304 7.0 7
  152.10854 10.0 10
  153.1149 6.0 6
  164.10825 10.0 10
  165.11694 5.0 5
  178.12155 45.0 45
  179.13068 22.0 22
  192.13066 5.0 5
  192.14087 17.0 17
  225.10146 7.0 7
  281.15836 8.0 8
  281.16852 16.0 16
  282.17297 5.0 5
  282.18671 6.0 6
  293.16382 13.0 13
  294.17133 8.0 8
  295.14264 7.0 7
  295.17889 9.0 9
  296.18964 56.0 56
  297.18564 8.0 8
  297.20126 6.0 6
  309.16037 366.0 366
  310.16428 76.0 76
  311.16742 13.0 13
  323.17453 23.0 23
  324.14371 8.0 8
  324.18311 364.0 364
  325.18771 85.0 85
  326.19183 19.0 19
  355.20093 1000.0 999
  355.25534 26.0 26
//