ACCESSION: MSBNK-RIKEN-PR300616
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$SPLASH: splash10-004l-0093000000-4214f4cb575d829a3516
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  191.07263 7.0 7
  204.08258 21.0 21
  205.05324 9.0 9
  206.05995 6.0 6
  217.08572 13.0 13
  218.09921 8.0 8
  219.05783 5.0 5
  219.06775 8.0 8
  220.05389 5.0 5
  220.07014 32.0 32
  220.08032 44.0 44
  221.06752 7.0 7
  221.08081 7.0 7
  221.09071 9.0 9
  222.08337 10.0 10
  222.09206 16.0 16
  229.09081 7.0 7
  230.10023 6.0 6
  231.10658 6.0 6
  232.0779 37.0 37
  233.08194 148.0 148
  234.05727 6.0 6
  234.09209 123.0 123
  235.05913 33.0 33
  235.07005 27.0 27
  235.09941 59.0 59
  235.1073 30.0 30
  236.07137 14.0 14
  236.10185 12.0 12
  236.11298 11.0 11
  245.08139 5.0 5
  246.09094 72.0 72
  247.09982 65.0 65
  248.05383 8.0 8
  248.06087 11.0 11
  248.07393 30.0 30
  248.10689 19.0 19
  249.07724 119.0 119
  250.05421 27.0 27
  250.08652 276.0 276
  251.073 8.0 8
  251.09164 48.0 48
  251.9967 6.0 6
  252.09723 7.0 7
  258.09979 9.0 9
  259.09219 15.0 15
  259.10379 12.0 12
  260.0755 40.0 40
  260.0965 5.0 5
  261.06595 5.0 5
  261.07532 19.0 19
  261.08752 18.0 18
  262.05063 8.0 8
  262.08771 165.0 165
  263.05652 27.0 27
  263.0932 121.0 121
  264.06088 14.0 14
  264.09995 113.0 113
  264.11102 31.0 31
  265.11282 22.0 22
  272.0708 11.0 11
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  274.0968 8.0 8
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  275.09628 137.0 137
  276.0556 25.0 25
  276.07169 30.0 30
  276.10062 92.0 92
  277.06421 26.0 26
  277.07666 60.0 60
  277.10168 17.0 17
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  278.08218 1000.0 999
  278.12109 6.0 6
  279.04715 6.0 6
  279.08771 352.0 352
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  281.08868 18.0 18
  288.06812 8.0 8
  289.06339 13.0 13
  289.07858 23.0 23
  290.05115 6.0 6
  290.08145 216.0 216
  291.07803 38.0 38
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  291.10593 9.0 9
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  292.09784 678.0 677
  293.0563 6.0 6
  293.0838 27.0 27
  293.10114 151.0 151
  294.08432 11.0 11
  294.11432 212.0 212
  295.11224 39.0 39
  295.12622 13.0 13
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  302.07898 15.0 15
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  304.08853 88.0 88
  304.09976 222.0 222
  305.07059 8.0 8
  305.09467 45.0 45
  305.10709 36.0 36
  306.08084 35.0 35
  306.10284 15.0 15
  308.07346 5.0 5
  308.12817 28.0 28
  316.06674 9.0 9
  318.07684 400.0 400
  319.04111 7.0 7
  319.05252 7.0 7
  319.06985 28.0 28
  319.08276 83.0 83
  320.06247 19.0 19
  320.09296 616.0 615
  320.12933 32.0 32
  321.07446 20.0 20
  321.09595 162.0 162
  322.08826 8.0 8
  322.10516 39.0 39
  334.08408 5.0 5
  334.10767 33.0 33
  334.12292 11.0 11
  335.12137 10.0 10
  336.12131 35.0 35
  337.13187 7.0 7
//