ACCESSION: MSBNK-RIKEN-PR300557
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$SPLASH: splash10-004i-0090000000-15ad440027a928755f7c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  191.08228 9.0 9
  205.06337 17.0 17
  206.076 6.0 6
  208.08667 12.0 12
  219.08292 21.0 21
  220.08804 17.0 17
  221.06239 7.0 7
  221.09438 10.0 10
  223.07596 19.0 19
  233.06361 19.0 19
  235.07574 81.0 81
  236.07162 6.0 6
  236.0853 30.0 30
  237.09045 7.0 7
  247.07622 40.0 40
  248.08281 25.0 25
  249.04419 7.0 7
  249.05891 15.0 15
  249.09235 21.0 21
  250.06027 9.0 9
  251.06984 40.0 40
  251.0882 9.0 9
  251.10963 20.0 20
  252.07768 11.0 11
  261.04855 6.0 6
  261.06052 15.0 15
  262.06339 37.0 37
  263.0712 239.0 239
  264.07556 69.0 69
  265.05243 25.0 25
  265.08655 49.0 49
  266.04889 5.0 5
  266.05829 8.0 8
  266.09412 28.0 28
  267.09372 7.0 7
  277.08066 25.0 25
  277.09201 17.0 17
  278.05331 8.0 8
  278.09402 1000.0 999
  278.14194 8.0 8
  279.0296 9.0 9
  279.06741 574.0 573
  279.10129 115.0 115
  280.0708 159.0 159
  280.1033 15.0 15
  280.11737 6.0 6
  281.07553 29.0 29
  293.0777 6.0 6
  293.0867 9.0 9
  294.09 390.0 390
  295.09183 102.0 102
  296.10001 6.0 6
  309.11243 80.0 80
  310.11688 34.0 34
//