MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN-PR301440

Papaverine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR301440
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$SPLASH: splash10-0fk9-0389000000-e04a9170ee23170d1bf9
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  123.04501 30.0 30
  142.0672 9.0 9
  143.07021 8.0 8
  144.07491 5.0 5
  148.05318 12.0 12
  151.07579 7.0 7
  156.04126 6.0 6
  157.08972 6.0 6
  158.06042 22.0 22
  159.0661 22.0 22
  170.05927 22.0 22
  171.0681 220.0 220
  172.0737 54.0 54
  173.07819 7.0 7
  174.05821 6.0 6
  174.09286 6.0 6
  175.07588 27.0 27
  186.05388 19.0 19
  187.06305 52.0 52
  188.07054 22.0 22
  202.05869 7.0 7
  202.08647 870.0 869
  202.12505 8.0 8
  203.092 179.0 179
  204.08687 10.0 10
  204.09633 19.0 19
  236.11119 5.0 5
  249.11737 15.0 15
  250.11476 5.0 5
  252.10591 9.0 9
  264.10089 10.0 10
  266.11911 7.0 7
  278.1152 8.0 8
  279.12747 6.0 6
  280.09814 21.0 21
  281.10516 9.0 9
  282.11581 11.0 11
  292.09995 5.0 5
  294.11035 27.0 27
  294.12079 12.0 12
  295.11475 19.0 19
  295.12378 31.0 31
  296.12906 181.0 181
  297.13098 41.0 41
  308.09729 14.0 14
  308.13055 11.0 11
  309.10239 16.0 16
  310.11069 31.0 31
  324.07574 7.0 7
  324.12402 1000.0 999
  324.17453 9.0 9
  325.12726 279.0 279
  326.13202 40.0 40
  327.12851 6.0 6
  340.15573 249.0 249
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo