ACCESSION: MSBNK-RIKEN-PR300635
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$SPLASH: splash10-00bc-0093000000-08c2bb48b489e239b798
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  147.04422 6.0 6
  204.08365 21.0 21
  205.05234 6.0 6
  205.08342 7.0 7
  205.0928 6.0 6
  217.0816 8.0 8
  217.0948 15.0 15
  218.09955 8.0 8
  219.06372 8.0 8
  219.10657 6.0 6
  220.06816 29.0 29
  220.07648 54.0 54
  221.07019 7.0 7
  221.07765 16.0 16
  221.08777 25.0 25
  222.09929 11.0 11
  231.10609 5.0 5
  232.07645 40.0 40
  232.09021 6.0 6
  233.08453 137.0 137
  234.07312 9.0 9
  234.09152 102.0 102
  235.05856 18.0 18
  235.07263 32.0 32
  235.09908 73.0 73
  236.06294 5.0 5
  236.10068 8.0 8
  246.08624 22.0 22
  246.09485 51.0 51
  247.05197 6.0 6
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  247.10143 33.0 33
  248.06876 36.0 36
  248.08659 13.0 13
  248.11069 10.0 10
  249.07906 117.0 117
  249.10635 6.0 6
  250.05057 11.0 11
  250.08788 245.0 245
  251.07043 11.0 11
  251.09164 38.0 38
  258.0943 9.0 9
  259.10016 14.0 14
  260.07526 23.0 23
  260.10284 14.0 14
  261.06662 8.0 8
  261.0816 32.0 32
  262.05292 7.0 7
  262.0874 133.0 133
  263.05621 13.0 13
  263.06827 10.0 10
  263.09534 105.0 105
  264.07767 19.0 19
  264.10132 120.0 120
  264.11298 30.0 30
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  273.0683 10.0 10
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  274.08249 40.0 40
  274.10004 11.0 11
  275.05414 6.0 6
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  275.11407 13.0 13
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  277.08218 19.0 19
  277.09235 15.0 15
  277.10724 7.0 7
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  278.08163 1000.0 999
  279.08957 314.0 314
  280.0867 47.0 47
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  289.07693 23.0 23
  289.09689 9.0 9
  290.08112 164.0 164
  290.09921 21.0 21
  291.08783 89.0 89
  292.05313 7.0 7
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  294.1127 185.0 185
  295.10272 20.0 20
  295.11981 41.0 41
  302.06674 9.0 9
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  305.10202 53.0 53
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  308.12503 22.0 22
  309.13116 6.0 6
  316.06686 9.0 9
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  318.09027 93.0 93
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  320.06219 23.0 23
  320.09341 560.0 559
  320.13126 18.0 18
  321.09814 156.0 156
  321.13733 6.0 6
  322.09354 19.0 19
  322.11072 12.0 12
  334.08908 6.0 6
  334.10641 37.0 37
  336.11383 26.0 26
  336.13339 11.0 11
  337.1358 6.0 6
//