ACCESSION: MSBNK-RIKEN-PR300650
RECORD_TITLE: Palmatine; 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$NAME: Palmatine
CH$COMPOUND_CLASS: Protoberberine alkaloids and derivatives
CH$FORMULA: C₂₁H₂₂NO₄⁺
CH$EXACT_MASS: 352.41
CH$SMILES: COC1=C(OC)C=C2C(CC[N+]3=C2C=C2C=CC(OC)=C(OC)C2=C3)=C1
CH$IUPAC: InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1
CH$LINK: INCHIKEY QUCQEUCGKKTEBI-UHFFFAOYSA-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 4.955133
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 352.153786

PK$SPLASH: splash10-004l-0092000000-4c4f88aa8b572957899f
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  183.98576 5.0 5
  192.08037 8.0 8
  204.08542 9.0 9
  205.09377 6.0 6
  206.09465 7.0 7
  207.07237 5.0 5
  217.08556 11.0 11
  218.10114 26.0 26
  219.10568 8.0 8
  220.06487 11.0 11
  220.07974 57.0 57
  221.08383 27.0 27
  222.09192 21.0 21
  223.06847 5.0 5
  232.05907 7.0 7
  232.0746 20.0 20
  232.08282 17.0 17
  233.06482 10.0 10
  233.08321 141.0 141
  234.08362 39.0 39
  234.09483 75.0 75
  235.05702 33.0 33
  235.06918 15.0 15
  235.08694 33.0 33
  235.1053 34.0 34
  236.05988 7.0 7
  236.07164 14.0 14
  236.10399 14.0 14
  237.10864 5.0 5
  246.0872 30.0 30
  246.10046 32.0 32
  247.0531 8.0 8
  247.07196 7.0 7
  247.10115 56.0 56
  248.0591 12.0 12
  248.06947 20.0 20
  248.07764 10.0 10
  248.09131 9.0 9
  248.10522 12.0 12
  249.06389 20.0 20
  249.08508 81.0 81
  250.03741 6.0 6
  250.05606 15.0 15
  250.08772 323.0 323
  251.07994 16.0 16
  251.0938 49.0 49
  252.09294 5.0 5
  259.10532 21.0 21
  260.05902 7.0 7
  260.07208 19.0 19
  260.08264 21.0 21
  261.07681 19.0 19
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  262.07819 66.0 66
  262.09293 85.0 85
  263.05508 29.0 29
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  263.08118 24.0 24
  263.09299 77.0 77
  263.1088 25.0 25
  264.06421 13.0 13
  264.08801 43.0 43
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  274.09192 25.0 25
  275.09955 94.0 94
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  276.05118 18.0 18
  276.064 46.0 46
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  278.08215 1000.0 999
  279.02213 5.0 5
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  280.08023 22.0 22
  280.09418 45.0 45
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  290.09253 62.0 62
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  294.12866 31.0 31
  295.1153 22.0 22
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  302.07248 6.0 6
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  304.0975 269.0 269
  305.0986 77.0 77
  305.11478 14.0 14
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  306.10413 9.0 9
  307.07529 8.0 8
  308.10373 6.0 6
  308.13135 13.0 13
  309.12329 7.0 7
  316.07108 5.0 5
  318.03235 8.0 8
  318.07349 264.0 264
  318.08792 100.0 100
  319.07379 44.0 44
  319.08749 59.0 59
  320.03348 9.0 9
  320.08408 206.0 206
  320.0972 322.0 322
  321.10117 91.0 91
  322.09103 8.0 8
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  322.11847 5.0 5
  334.10083 17.0 17
  334.11154 28.0 28
  334.12491 8.0 8
  335.12094 5.0 5
  336.13019 40.0 40
  337.13287 7.0 7
//