ACCESSION: MSBNK-RIKEN-PR301760
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$SPLASH: splash10-00di-0951000000-7e99b91fc86ab6f7b060
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  94.06385 7.0 7
  106.06284 5.0 5
  117.06654 9.0 9
  131.07133 8.0 8
  134.09605 6.0 6
  147.07805 6.0 6
  148.07983 6.0 6
  159.06898 31.0 31
  160.07399 27.0 27
  161.07712 9.0 9
  161.0874 11.0 11
  162.09029 29.0 29
  164.10715 7.0 7
  173.0856 7.0 7
  174.09235 1000.0 999
  175.09561 126.0 126
  176.07352 9.0 9
  176.09338 6.0 6
  176.10342 8.0 8
  176.11093 6.0 6
  178.08734 45.0 45
  179.07286 9.0 9
  182.0862 6.0 6
  187.10088 8.0 8
  188.10817 94.0 94
  189.11177 9.0 9
  190.0909 6.0 6
  194.08011 7.0 7
  194.09038 10.0 10
  196.09862 26.0 26
  198.0945 5.0 5
  199.10013 9.0 9
  200.10741 9.0 9
  208.09175 14.0 14
  208.10109 25.0 25
  210.11441 35.0 35
  211.11461 7.0 7
  212.10684 5.0 5
  222.11655 10.0 10
  226.10382 15.0 15
  226.11671 28.0 28
  227.12447 10.0 10
  228.11671 59.0 59
  228.12708 76.0 76
  229.12399 22.0 22
  229.13635 9.0 9
  236.11211 8.0 8
  237.12059 5.0 5
  238.117 11.0 11
  238.12918 8.0 8
  239.13309 6.0 6
  240.12474 381.0 381
  241.12831 67.0 67
  242.12622 8.0 8
  251.13374 6.0 6
  252.14426 5.0 5
  262.12643 5.0 5
  266.14096 6.0 6
  275.13031 6.0 6
  276.14291 13.0 13
  278.15616 8.0 8
  288.13464 6.0 6
  295.14996 6.0 6
  322.13751 14.0 14
  322.15363 18.0 18
  334.14761 14.0 14
  340.15091 15.0 15
  340.16428 6.0 6
  352.15979 17.0 17
  354.15906 5.0 5
  354.17496 15.0 15
  366.16232 7.0 7
  367.17413 7.0 7
  370.16446 7.0 7
  372.16653 6.0 6
  372.18561 18.0 18
  383.19223 7.0 7
  384.19101 27.0 27
  401.20819 127.0 127
//