ACCESSION: MSBNK-RIKEN-PR300566
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$SPLASH: splash10-054o-0095000000-0748406066d192fe5432
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  165.06209 7.0 7
  165.07184 21.0 21
  177.06424 14.0 14
  177.07454 7.0 7
  179.08464 6.0 6
  189.07047 6.0 6
  190.07915 6.0 6
  191.08148 14.0 14
  191.08781 7.0 7
  193.05557 8.0 8
  193.0694 5.0 5
  205.05841 16.0 16
  205.06792 21.0 21
  206.07607 9.0 9
  207.07408 6.0 6
  208.08009 6.0 6
  208.09067 7.0 7
  218.07594 5.0 5
  219.08081 23.0 23
  220.0894 19.0 19
  221.06107 16.0 16
  221.09943 7.0 7
  223.06837 26.0 26
  223.08167 14.0 14
  224.0788 9.0 9
  233.04926 5.0 5
  233.06102 25.0 25
  234.06664 11.0 11
  235.07518 115.0 115
  235.08531 25.0 25
  236.07693 20.0 20
  236.09105 15.0 15
  237.08084 9.0 9
  247.07167 30.0 30
  247.08301 8.0 8
  248.07509 19.0 19
  249.05559 19.0 19
  249.09094 12.0 12
  250.06458 6.0 6
  251.07184 47.0 47
  251.11008 5.0 5
  261.05234 29.0 29
  261.06766 5.0 5
  262.06281 27.0 27
  263.03799 6.0 6
  263.06943 161.0 161
  264.07297 55.0 55
  265.03983 7.0 7
  265.05099 6.0 6
  265.08136 29.0 29
  265.09564 7.0 7
  266.05405 5.0 5
  266.09143 15.0 15
  277.07153 7.0 7
  277.08417 29.0 29
  278.05753 8.0 8
  278.09341 954.0 953
  278.14114 14.0 14
  279.06345 291.0 291
  279.07419 149.0 149
  279.09204 109.0 109
  279.10205 101.0 101
  280.06476 65.0 65
  280.07993 48.0 48
  280.09927 22.0 22
  281.0813 10.0 10
  283.09454 5.0 5
  294.08823 574.0 573
  295.09122 120.0 120
  296.09824 16.0 16
  297.10809 17.0 17
  309.05115 6.0 6
  309.07043 6.0 6
  309.11191 841.0 840
  309.16241 16.0 16
  310.11526 184.0 184
  311.11963 27.0 27
  340.15341 1000.0 999
  340.20557 29.0 29
//