MassBank Record: MSBNK-RIKEN-PR301646
ACCESSION: MSBNK-RIKEN-PR301646
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: splash10-014i-0290000000-0f0e67f2ccc53ba8fb0e
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
116.05368 16.0 16
148.05847 14.0 14
150.04004 10.0 10
151.04909 11.0 11
151.05884 48.0 48
152.05835 14.0 14
153.05501 17.0 17
155.07191 12.0 12
158.15816 9.0 9
162.05009 12.0 12
163.04991 10.0 10
163.05844 8.0 8
164.05977 76.0 76
164.06874 11.0 11
165.06879 40.0 40
165.07668 19.0 19
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175.03941 10.0 10
175.05229 81.0 81
175.06897 14.0 14
176.041 26.0 26
176.06273 119.0 119
176.07269 16.0 16
177.05072 11.0 11
177.06329 91.0 91
177.07553 18.0 18
177.85489 9.0 9
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180.03735 9.0 9
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188.05682 41.0 41
188.06494 75.0 75
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244.24284 13.0 13
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//
system version 2.2.8-SNAPSHOT