MassBank Record: MSBNK-RIKEN-PR301656
ACCESSION: MSBNK-RIKEN-PR301656
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-0290000000-4bac2a7d20f9e1d82be6
PK$NUM_PEAK: 234
PK$PEAK: m/z int. rel.int.
110.7716 6.0 6
115.05936 9.0 9
116.05242 9.0 9
141.05894 11.0 11
144.03563 15.0 15
148.40523 7.0 7
149.02345 7.0 7
151.04611 10.0 10
151.05396 25.0 25
151.06497 8.0 8
152.05557 22.0 22
152.06589 16.0 16
153.05257 7.0 7
154.05838 19.0 19
155.37283 7.0 7
158.1808 12.0 12
162.0446 12.0 12
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164.04663 7.0 7
164.06259 30.0 30
165.04529 10.0 10
165.08435 14.0 14
166.06213 22.0 22
173.45134 7.0 7
174.03667 14.0 14
174.04492 8.0 8
175.03908 13.0 13
175.04883 25.0 25
175.05495 65.0 65
176.06233 257.0 257
176.13513 6.0 6
177.05499 60.0 60
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178.06433 14.0 14
178.07388 37.0 37
178.08484 7.0 7
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184.69197 9.0 9
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188.064 61.0 61
189.0412 13.0 13
189.05113 39.0 39
189.06989 635.0 634
190.0269 7.0 7
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//
system version 2.2.8-SNAPSHOT