ACCESSION: MSBNK-RIKEN-PR300548
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$SPLASH: splash10-002f-0095000000-e5bcdfc1d06a4330b33f
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  165.06406 8.0 8
  165.07324 15.0 15
  177.07144 9.0 9
  178.07471 6.0 6
  189.07309 8.0 8
  190.07693 9.0 9
  191.0833 11.0 11
  193.06628 16.0 16
  205.06149 30.0 30
  205.07053 23.0 23
  206.07149 12.0 12
  207.08302 14.0 14
  208.0898 13.0 13
  209.06203 6.0 6
  217.06305 8.0 8
  219.0681 5.0 5
  219.08438 16.0 16
  220.09021 25.0 25
  221.06258 18.0 18
  221.09772 8.0 8
  222.05968 7.0 7
  222.07185 6.0 6
  223.0708 19.0 19
  223.08072 23.0 23
  223.09732 5.0 5
  224.07846 6.0 6
  233.0593 33.0 33
  234.06735 10.0 10
  235.0762 137.0 137
  236.07864 30.0 30
  236.08669 19.0 19
  237.08437 10.0 10
  237.09409 5.0 5
  247.0759 32.0 32
  248.07922 9.0 9
  248.08775 17.0 17
  249.0571 25.0 25
  249.0896 15.0 15
  250.05962 7.0 7
  251.06563 33.0 33
  251.07439 46.0 46
  251.10658 12.0 12
  252.07646 13.0 13
  261.0546 22.0 22
  262.05139 6.0 6
  262.06198 23.0 23
  263.07095 176.0 176
  264.07507 51.0 51
  265.05011 19.0 19
  265.07016 13.0 13
  265.08728 39.0 39
  266.05374 10.0 10
  266.07388 6.0 6
  266.09552 19.0 19
  277.07526 7.0 7
  277.08786 34.0 34
  278.05231 10.0 10
  278.09332 934.0 933
  278.14059 14.0 14
  279.06699 330.0 330
  279.08356 77.0 77
  279.10019 148.0 148
  280.07321 122.0 122
  280.10605 16.0 16
  281.08112 19.0 19
  282.08289 6.0 6
  294.04849 7.0 7
  294.08942 636.0 635
  294.13889 12.0 12
  295.09277 130.0 130
  296.09601 15.0 15
  297.11539 9.0 9
  309.11322 772.0 771
  309.16425 9.0 9
  310.11755 175.0 175
  311.1116 8.0 8
  311.12476 24.0 24
  340.08475 6.0 6
  340.15558 1000.0 999
  340.20883 29.0 29
//