ACCESSION: MSBNK-RIKEN-PR305237
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$SPLASH: splash10-0a4i-0249000000-26a89c2998d4510f7e87
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  83.04707 9.0 9
  144.05031 7.0 7
  145.05772 23.0 23
  157.05122 14.0 14
  170.05794 20.0 20
  171.06419 7.0 7
  182.04137 7.0 7
  183.07079 7.0 7
  184.06601 70.0 70
  185.07401 181.0 181
  185.08864 8.0 8
  186.06322 10.0 10
  186.07669 36.0 36
  194.05057 7.0 7
  197.06575 9.0 9
  197.07497 24.0 24
  198.07149 23.0 23
  198.08321 24.0 24
  199.08775 50.0 50
  200.08032 9.0 9
  200.09711 26.0 26
  211.08862 9.0 9
  213.1015 7.0 7
  236.09088 32.0 32
  237.10439 12.0 12
  248.10063 7.0 7
  248.11348 7.0 7
  249.09947 15.0 15
  251.12694 20.0 20
  260.10068 7.0 7
  261.11356 9.0 9
  262.20593 7.0 7
  263.12994 7.0 7
  267.11194 7.0 7
  275.11682 7.0 7
  279.14307 7.0 7
  289.13336 46.0 46
  290.1434 421.0 421
  291.13327 16.0 16
  291.14951 72.0 72
  292.14313 7.0 7
  292.15427 11.0 11
  305.16507 41.0 41
  306.13947 8.0 8
  307.14044 34.0 34
  307.16104 7.0 7
  307.17722 9.0 9
  308.15155 1000.0 999
  309.14645 63.0 63
  309.15811 205.0 205
  310.14423 7.0 7
  310.17133 8.0 8
  313.15076 9.0 9
  323.15427 7.0 7
  323.17654 147.0 147
  323.20255 20.0 20
  324.17587 13.0 13
  339.18112 10.0 10
  340.17096 51.0 51
  340.18588 35.0 35
  341.17944 11.0 11
  341.19879 14.0 14
  342.17712 11.0 11
  399.18719 8.0 8
//