ACCESSION: MSBNK-RIKEN-PR301637
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$SPLASH: splash10-001i-0029000000-82f5402db859c30dafe0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  189.0666 6.0 6
  203.07079 5.0 5
  215.07492 12.0 12
  216.08038 17.0 17
  216.08971 9.0 9
  217.08987 20.0 20
  218.08961 8.0 8
  218.09818 20.0 20
  219.0972 7.0 7
  233.08405 9.0 9
  244.07767 21.0 21
  245.0849 6.0 6
  246.08937 26.0 26
  246.10051 17.0 17
  247.08978 8.0 8
  247.10117 5.0 5
  248.10532 10.0 10
  261.07953 11.0 11
  274.07111 13.0 13
  274.08716 102.0 102
  275.07822 10.0 10
  275.09528 23.0 23
  276.10117 19.0 19
  288.06506 7.0 7
  289.07227 13.0 13
  302.08286 39.0 39
  303.08847 13.0 13
  304.09671 77.0 77
  305.10071 15.0 15
  316.05524 7.0 7
  317.06857 69.0 69
  318.0697 10.0 10
  330.07346 16.0 16
  332.04333 8.0 8
  332.05801 9.0 9
  332.09161 1000.0 999
//