ACCESSION: MSBNK-RIKEN-PR305254
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$SMILES: COC1C(O)CC2CN3CCC4=C(NC5=C4C=CC(OC)=C5)C3CC2C1C(O)=O
CH$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)
CH$LINK: INCHIKEY JVHNBFFHWQQPLL-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.89345
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 399.19254554783

PK$SPLASH: splash10-0a4i-0239000000-7cf9c79a3a4b5fac5847
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  55.31651 10.0 10
  58.44699 7.0 7
  158.05156 6.0 6
  160.45033 9.0 9
  170.0576 13.0 13
  170.06781 29.0 29
  171.0688 20.0 20
  183.05278 16.0 16
  184.05922 60.0 60
  185.06967 158.0 158
  186.06363 16.0 16
  187.0891 8.0 8
  197.06261 7.0 7
  197.07588 28.0 28
  198.07811 14.0 14
  198.08823 31.0 31
  199.08746 69.0 69
  200.09245 17.0 17
  202.12898 6.0 6
  211.32211 8.0 8
  212.08592 6.0 6
  212.10225 16.0 16
  213.1037 10.0 10
  214.09973 8.0 8
  224.0881 8.0 8
  227.12077 9.0 9
  235.10173 8.0 8
  236.09291 24.0 24
  236.09966 10.0 10
  237.09824 7.0 7
  248.0997 8.0 8
  249.09741 9.0 9
  251.10359 8.0 8
  252.10347 8.0 8
  252.12857 6.0 6
  267.10431 8.0 8
  267.14508 8.0 8
  278.11627 7.0 7
  278.14459 9.0 9
  279.15277 11.0 11
  284.12738 6.0 6
  286.21509 8.0 8
  288.11084 7.0 7
  289.1308 36.0 36
  289.41266 7.0 7
  290.08118 6.0 6
  290.14185 222.0 222
  291.13861 23.0 23
  291.15158 33.0 33
  293.12616 6.0 6
  295.10992 9.0 9
  305.1618 106.0 106
  305.18866 8.0 8
  306.17004 27.0 27
  307.13382 14.0 14
  307.14828 8.0 8
  308.15201 1000.0 999
  309.15887 154.0 154
  310.11304 7.0 7
  310.16028 32.0 32
  320.87314 7.0 7
  323.16165 30.0 30
  323.17734 122.0 122
  324.17361 32.0 32
  324.18561 21.0 21
  339.16983 10.0 10
  339.18094 7.0 7
  340.17682 36.0 36
  340.18713 55.0 55
  355.20093 8.0 8
  383.48273 9.0 9
  399.19849 7.0 7
//