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MassBank Record: MSBNK-RIKEN-PR301748

Reserpic acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR301748
RECORD_TITLE: Reserpic acid; 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$NAME: Reserpic acid
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C22H28N2O5
CH$EXACT_MASS: 400.475
CH$SMILES: CO[C@H]1[C@H](O)C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(O)=O
CH$IUPAC: InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1
CH$LINK: INCHIKEY JVHNBFFHWQQPLL-WOXROFTLSA-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 3.889867
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 401.2070985

PK$SPLASH: splash10-00di-0951000000-f221936c8ba12fe2e85f
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  117.06466 5.0 5
  117.07203 7.0 7
  131.07474 15.0 15
  133.06578 7.0 7
  142.07272 5.0 5
  143.07503 23.0 23
  159.05934 7.0 7
  159.07005 32.0 32
  160.07216 11.0 11
  160.08086 23.0 23
  161.08746 26.0 26
  162.08492 5.0 5
  162.09319 18.0 18
  164.11194 9.0 9
  173.09068 6.0 6
  174.09178 1000.0 999
  175.09579 119.0 119
  176.10544 20.0 20
  178.07845 14.0 14
  178.08958 40.0 40
  179.07625 6.0 6
  187.09924 6.0 6
  188.10602 70.0 70
  188.11269 29.0 29
  189.10716 15.0 15
  189.11621 6.0 6
  190.08868 6.0 6
  194.07393 6.0 6
  194.08705 17.0 17
  196.10027 26.0 26
  200.10878 8.0 8
  208.10007 18.0 18
  210.10703 21.0 21
  210.11995 18.0 18
  222.11642 14.0 14
  224.11722 7.0 7
  226.10788 32.0 32
  226.12167 15.0 15
  228.12233 122.0 122
  228.13225 48.0 48
  229.11859 12.0 12
  229.13194 11.0 11
  236.11134 6.0 6
  238.12517 20.0 20
  239.13588 6.0 6
  240.125 434.0 434
  241.12407 52.0 52
  241.133 23.0 23
  242.13391 10.0 10
  250.12399 10.0 10
  251.12276 9.0 9
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  261.11166 11.0 11
  275.1391 8.0 8
  294.14658 5.0 5
  296.17026 6.0 6
  308.16861 8.0 8
  322.13348 9.0 9
  322.15146 6.0 6
  323.15979 8.0 8
  334.13654 10.0 10
  340.15591 8.0 8
  340.17267 9.0 9
  351.16626 8.0 8
  352.14514 12.0 12
  352.16409 15.0 15
  354.17838 10.0 10
  358.16473 5.0 5
  367.16663 5.0 5
  369.1828 10.0 10
  372.17072 15.0 15
  372.19366 11.0 11
  383.18546 11.0 11
  383.21173 11.0 11
  384.16782 11.0 11
  384.19006 13.0 13
  399.20883 5.0 5
  400.18707 6.0 6
  401.16171 5.0 5
  401.20847 164.0 164
//

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