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MassBank Record: PR300611

Palmatine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR300611
RECORD_TITLE: Palmatine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-052r-0019000000-4e7901f105218dccba84
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  264.10193 15.0 15
  275.09921 8.0 8
  278.08014 12.0 12
  279.09009 7.0 7
  279.12198 7.0 7
  291.1012 7.0 7
  291.12692 71.0 71
  292.0979 79.0 79
  292.13385 9.0 9
  293.10342 59.0 59
  294.07828 5.0 5
  294.11304 156.0 156
  295.11594 31.0 31
  304.09521 11.0 11
  305.11197 11.0 11
  307.12067 36.0 36
  308.08908 8.0 8
  308.12881 657.0 656
  309.13193 149.0 149
  310.13187 20.0 20
  320.07916 11.0 11
  320.09369 38.0 38
  320.12827 190.0 190
  321.08917 21.0 21
  321.10132 64.0 64
  321.13632 38.0 38
  322.10867 333.0 333
  323.11298 80.0 80
  324.11157 14.0 14
  334.11038 30.0 30
  335.11865 5.0 5
  336.08075 13.0 13
  336.12308 1000.0 999
  336.17572 9.0 9
  337.12857 437.0 437
  338.13348 97.0 97
  339.13702 14.0 14
  352.15726 120.0 120
//

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