ACCESSION: MSBNK-RIKEN-PR300601
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$SPLASH: splash10-0udi-0019000000-054b243b8d6332867a29
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  264.10358 9.0 9
  275.099 8.0 8
  276.10623 6.0 6
  278.08463 24.0 24
  279.08621 10.0 10
  291.12354 12.0 12
  292.09921 63.0 63
  293.10489 34.0 34
  294.11368 86.0 86
  295.1188 12.0 12
  304.09763 15.0 15
  305.10211 8.0 8
  307.11774 5.0 5
  308.12936 150.0 150
  309.1322 40.0 40
  318.07394 6.0 6
  320.09219 50.0 50
  320.12714 45.0 45
  321.10065 32.0 32
  321.13306 6.0 6
  322.10992 66.0 66
  323.11258 17.0 17
  334.10883 10.0 10
  336.12521 239.0 239
  337.13144 196.0 196
  338.12109 7.0 7
  338.13632 34.0 34
  339.1434 5.0 5
  352.0954 8.0 8
  352.1546 1000.0 999
  352.2085 30.0 30
//