ACCESSION: MSBNK-RIKEN-PR301659
RECORD_TITLE: Sanguinarine; 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$NAME: Sanguinarine
CH$COMPOUND_CLASS: Quaternary benzophenanthridine alkaloids
CH$FORMULA: C₂₀H₁₄NO₄⁺
CH$EXACT_MASS: 332.335
CH$SMILES: C[N+]1=CC2=C3OCOC3=CC=C2C2=C1C1=CC3=C(OCO3)C=C1C=C2
CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
CH$LINK: INCHIKEY INVGWHRKADIJHF-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 4.8517
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 332.0911858

PK$SPLASH: splash10-001i-0039000000-c75ff717269401221800
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  189.06958 11.0 11
  203.07426 8.0 8
  215.06836 6.0 6
  216.08195 44.0 44
  217.09073 23.0 23
  218.0999 30.0 30
  219.09859 6.0 6
  233.08308 12.0 12
  244.06714 6.0 6
  244.08183 19.0 19
  245.08792 8.0 8
  246.095 57.0 57
  247.10326 23.0 23
  248.10181 8.0 8
  248.11334 6.0 6
  259.07401 8.0 8
  260.06445 6.0 6
  261.07654 6.0 6
  261.08817 6.0 6
  274.08832 87.0 87
  275.09549 43.0 43
  276.10043 10.0 10
  289.06992 9.0 9
  302.08093 29.0 29
  303.08847 6.0 6
  304.09897 91.0 91
  305.0965 7.0 7
  316.05319 5.0 5
  317.07047 65.0 65
  318.08029 9.0 9
  319.07712 5.0 5
  330.07684 27.0 27
  331.07733 6.0 6
  332.04001 5.0 5
  332.05435 10.0 10
  332.09372 1000.0 999
  332.14795 14.0 14
//