ACCESSION: MSBNK-RIKEN-PR305250
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$SPLASH: splash10-0592-0119000000-087072266c13f1061e72
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  132.03349 7.0 7
  157.04958 7.0 7
  158.06021 8.0 8
  170.05841 8.0 8
  172.0798 7.0 7
  182.05878 9.0 9
  183.05115 7.0 7
  183.06903 7.0 7
  184.06985 33.0 33
  185.07182 143.0 143
  186.07626 34.0 34
  198.07341 7.0 7
  199.08441 70.0 70
  201.44025 6.0 6
  209.07071 8.0 8
  210.0722 6.0 6
  210.08461 8.0 8
  211.07199 7.0 7
  211.08711 6.0 6
  213.09848 8.0 8
  221.07753 11.0 11
  236.08305 15.0 15
  236.09468 6.0 6
  238.10948 15.0 15
  248.10326 7.0 7
  249.10963 7.0 7
  250.07715 7.0 7
  251.11975 7.0 7
  255.35266 16.0 16
  261.11853 9.0 9
  266.11832 6.0 6
  269.37442 7.0 7
  271.35413 7.0 7
  279.11285 6.0 6
  281.13605 9.0 9
  289.12579 20.0 20
  290.14136 93.0 93
  291.12939 14.0 14
  291.14978 21.0 21
  305.16385 209.0 209
  306.13013 7.0 7
  306.15533 7.0 7
  306.17313 12.0 12
  307.13983 7.0 7
  307.16318 16.0 16
  308.15091 471.0 471
  309.15509 59.0 59
  309.16809 23.0 23
  310.16965 17.0 17
  323.17529 537.0 536
  323.72348 17.0 17
  324.1778 89.0 89
  324.18607 27.0 27
  325.17996 6.0 6
  328.16196 6.0 6
  337.15985 6.0 6
  340.18185 64.0 64
  341.16867 12.0 12
  341.18677 6.0 6
  341.21402 9.0 9
  355.20593 70.0 70
  356.20544 30.0 30
  357.20734 8.0 8
  388.6965 6.0 6
  399.19028 1000.0 999
//