ACCESSION: MSBNK-RIKEN-PR301772
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$SPLASH: splash10-00di-0951000000-deeff622c01275cdc2d7
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  94.06535 5.0 5
  107.07136 5.0 5
  117.07294 10.0 10
  131.07065 8.0 8
  132.08151 8.0 8
  133.06517 6.0 6
  134.10023 6.0 6
  147.08194 14.0 14
  148.07945 6.0 6
  149.09462 5.0 5
  159.06763 40.0 40
  160.07579 29.0 29
  161.06169 6.0 6
  161.08672 20.0 20
  162.09131 33.0 33
  164.10493 5.0 5
  164.11156 5.0 5
  174.09138 1000.0 999
  175.09534 145.0 145
  176.10031 7.0 7
  178.08659 48.0 48
  179.0817 6.0 6
  180.10178 5.0 5
  182.0836 7.0 7
  186.0916 8.0 8
  187.09822 8.0 8
  188.10788 82.0 82
  189.1097 17.0 17
  190.08812 15.0 15
  194.08357 27.0 27
  196.08853 10.0 10
  196.09756 16.0 16
  198.09627 5.0 5
  199.10182 5.0 5
  200.10722 9.0 9
  208.09911 34.0 34
  210.09894 6.0 6
  210.11522 37.0 37
  212.10829 6.0 6
  222.10481 7.0 7
  222.11426 11.0 11
  224.10347 6.0 6
  226.1091 33.0 33
  226.12306 13.0 13
  227.11427 6.0 6
  228.12363 166.0 166
  229.11765 14.0 14
  229.1321 13.0 13
  236.10448 5.0 5
  238.1198 16.0 16
  238.13257 7.0 7
  239.13086 7.0 7
  240.08551 5.0 5
  240.1237 404.0 404
  241.12553 64.0 64
  242.13091 12.0 12
  250.11555 5.0 5
  250.12785 9.0 9
  251.12836 10.0 10
  251.13982 12.0 12
  252.13799 7.0 7
  276.14374 13.0 13
  288.13864 7.0 7
  290.1474 5.0 5
  290.1647 5.0 5
  306.15317 5.0 5
  308.16553 7.0 7
  322.14441 18.0 18
  334.15094 7.0 7
  340.14627 8.0 8
  340.16141 7.0 7
  341.15866 5.0 5
  351.17023 6.0 6
  352.15515 18.0 18
  353.15964 5.0 5
  354.16937 12.0 12
  365.18744 5.0 5
  366.16992 9.0 9
  367.17398 7.0 7
  369.17691 7.0 7
  372.18057 23.0 23
  373.18259 5.0 5
  383.1937 7.0 7
  383.21002 11.0 11
  384.17316 7.0 7
  384.18967 9.0 9
  384.20648 7.0 7
  399.1868 7.0 7
  400.19998 7.0 7
  401.20795 154.0 154
//