ACCESSION: MSBNK-RIKEN-PR300584
RECORD_TITLE: Nantenine; 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$NAME: Nantenine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C₂₀H₂₁NO₄
CH$EXACT_MASS: 339.391
CH$SMILES: COC1=C(OC)C2=C3[C@H](CC4=CC5=C(OCO5)C=C24)N(C)CCC3=C1
CH$IUPAC: InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
CH$LINK: INCHIKEY WSVWKHTVFGTTKJ-AWEZNQCLSA-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 4.886017
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 340.1543346

PK$SPLASH: splash10-054o-0095000000-549b3d9330814384660d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  165.07266 24.0 24
  177.07135 14.0 14
  178.0741 9.0 9
  189.06953 5.0 5
  190.08038 11.0 11
  191.08652 12.0 12
  193.06741 19.0 19
  205.06598 53.0 53
  206.07124 14.0 14
  207.08136 16.0 16
  219.07626 12.0 12
  219.0878 8.0 8
  220.08456 16.0 16
  221.06348 13.0 13
  221.09854 7.0 7
  222.06485 10.0 10
  223.07181 19.0 19
  223.08133 16.0 16
  224.07738 7.0 7
  233.06004 26.0 26
  234.07205 9.0 9
  235.07613 100.0 100
  236.08113 41.0 41
  237.08157 12.0 12
  237.09541 5.0 5
  247.07881 22.0 22
  248.08247 9.0 9
  249.05051 13.0 13
  249.06425 7.0 7
  249.09579 9.0 9
  251.07294 51.0 51
  251.10883 15.0 15
  252.08046 10.0 10
  261.04504 7.0 7
  261.05826 18.0 18
  262.06265 16.0 16
  263.07086 162.0 162
  264.0741 43.0 43
  265.04807 17.0 17
  265.08121 15.0 15
  265.09058 16.0 16
  266.09586 8.0 8
  277.07767 9.0 9
  277.09387 15.0 15
  278.05493 8.0 8
  278.0943 855.0 854
  278.14197 13.0 13
  279.0697 377.0 377
  279.09976 139.0 139
  280.07187 82.0 82
  280.09207 14.0 14
  280.10519 20.0 20
  281.0715 15.0 15
  293.0827 12.0 12
  294.08865 550.0 549
  294.13593 7.0 7
  295.09222 128.0 128
  296.0918 16.0 16
  297.11029 8.0 8
  309.11255 789.0 788
  309.16232 17.0 17
  310.11621 157.0 157
  311.10757 8.0 8
  311.12024 20.0 20
  340.15512 1000.0 999
  340.20804 29.0 29
//