ACCESSION: MSBNK-RIKEN-PR305233
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$SPLASH: splash10-052b-0119000000-ac79778420cacedf4daa
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  157.05156 7.0 7
  158.05768 7.0 7
  159.05006 8.0 8
  163.77333 8.0 8
  170.04858 11.0 11
  170.06102 45.0 45
  172.07497 8.0 8
  183.07187 8.0 8
  184.06352 43.0 43
  184.07652 14.0 14
  185.0553 11.0 11
  185.07315 88.0 88
  186.06985 23.0 23
  196.06461 7.0 7
  197.06897 8.0 8
  199.07846 7.0 7
  199.088 48.0 48
  200.08751 25.0 25
  201.02895 7.0 7
  201.09018 8.0 8
  212.10019 17.0 17
  213.09753 18.0 18
  236.08443 9.0 9
  236.09816 9.0 9
  237.10291 8.0 8
  248.11011 15.0 15
  250.1086 8.0 8
  251.11063 8.0 8
  253.45161 13.0 13
  262.1236 7.0 7
  266.10748 9.0 9
  269.75342 7.0 7
  278.1163 12.0 12
  288.1167 25.0 25
  289.12289 33.0 33
  289.14902 8.0 8
  290.14093 168.0 168
  291.13092 10.0 10
  291.14871 32.0 32
  292.1189 8.0 8
  305.11993 8.0 8
  305.164 137.0 137
  305.18036 16.0 16
  306.16211 16.0 16
  306.1759 15.0 15
  307.14404 8.0 8
  307.15842 7.0 7
  308.15118 468.0 468
  308.18164 9.0 9
  309.15475 80.0 80
  309.16495 23.0 23
  310.13074 8.0 8
  310.15417 8.0 8
  321.16714 9.0 9
  323.17612 482.0 482
  324.18094 94.0 94
  325.17984 9.0 9
  325.1926 7.0 7
  331.82239 10.0 10
  340.1778 74.0 74
  341.16479 7.0 7
  342.18549 8.0 8
  355.19958 67.0 67
  356.20575 22.0 22
  362.18704 7.0 7
  399.19138 1000.0 999
//