MassBank Record: MSBNK-RIKEN-PR301425
ACCESSION: MSBNK-RIKEN-PR301425
RECORD_TITLE: Papaverine; 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$NAME: Papaverine
CH$COMPOUND_CLASS: Benzylisoquinolines
CH$FORMULA: C20H21NO4
CH$EXACT_MASS: 339.391
CH$SMILES: COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1
CH$IUPAC: InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
CH$LINK: INCHIKEY
XQYZDYMELSJDRZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.491683
AC$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+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1543346
PK$SPLASH: splash10-0fk9-0289000000-3bee785060c7b8087822
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
123.0452 29.0 29
142.06764 14.0 14
147.08131 8.0 8
148.05261 21.0 21
151.08022 5.0 5
156.04591 7.0 7
158.06075 26.0 26
159.06671 8.0 8
160.07222 5.0 5
170.06012 14.0 14
171.06815 211.0 211
172.07364 71.0 71
174.09354 13.0 13
175.07057 14.0 14
175.07867 16.0 16
186.05489 15.0 15
186.06174 9.0 9
187.06233 52.0 52
188.06708 19.0 19
202.05377 7.0 7
202.08704 930.0 929
202.12636 13.0 13
203.09215 196.0 196
204.09456 23.0 23
240.10092 7.0 7
249.11485 9.0 9
266.1239 8.0 8
279.12521 7.0 7
280.09979 25.0 25
280.11401 5.0 5
281.09753 5.0 5
282.10492 6.0 6
282.11743 7.0 7
292.1022 5.0 5
294.11356 26.0 26
295.121 39.0 39
296.12915 180.0 180
297.13025 37.0 37
297.15057 7.0 7
308.09689 18.0 18
308.12817 13.0 13
309.09814 19.0 19
310.1066 29.0 29
324.07358 7.0 7
324.12415 1000.0 999
324.17877 11.0 11
325.12878 296.0 296
326.13248 57.0 57
340.15643 227.0 227
//