ACCESSION: MSBNK-RIKEN-PR305256
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$SPLASH: splash10-008i-0920000000-d7b7ea3616b62e675cc0
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  106.02941 33.0 33
  111.04198 37.0 37
  114.03207 36.0 36
  128.0441 31.0 31
  134.0668 30.0 30
  140.0533 30.0 30
  142.07164 31.0 31
  143.03349 28.0 28
  144.03333 64.0 64
  144.04028 99.0 99
  156.03979 27.0 27
  157.04709 57.0 57
  157.05588 75.0 75
  158.0567 137.0 137
  158.06471 130.0 130
  159.05893 28.0 28
  168.04269 104.0 104
  169.04683 37.0 37
  169.05733 79.0 79
  170.06029 1000.0 999
  170.07799 31.0 31
  171.05222 27.0 27
  171.06425 115.0 115
  182.04784 64.0 64
  183.0578 696.0 695
  184.06366 497.0 497
  185.07556 730.0 729
  186.07089 101.0 101
  186.08591 91.0 91
  196.06216 63.0 63
  196.07487 46.0 46
  197.07109 160.0 160
  198.04741 31.0 31
  198.07877 125.0 125
  199.08511 30.0 30
  199.09506 27.0 27
  200.08806 30.0 30
  208.07213 31.0 31
  209.03503 27.0 27
  210.07292 27.0 27
  212.08966 28.0 28
  219.04854 30.0 30
  222.08263 67.0 67
  223.08484 31.0 31
  224.08127 30.0 30
  224.09399 34.0 34
  235.0842 251.0 251
  236.09041 113.0 113
  236.10252 33.0 33
  237.09177 28.0 28
  237.10527 88.0 88
  238.09282 31.0 31
  246.08414 73.0 73
  248.10153 57.0 57
  248.1902 36.0 36
  249.10231 27.0 27
  251.11398 28.0 28
  262.11243 30.0 30
  266.11923 27.0 27
  269.16968 28.0 28
  273.10315 40.0 40
  274.112 45.0 45
  275.10312 33.0 33
  275.11624 63.0 63
  277.13065 27.0 27
  280.1369 30.0 30
  287.11868 40.0 40
  289.12228 64.0 64
  290.15381 34.0 34
  307.1319 28.0 28
  307.13977 79.0 79
  308.13773 28.0 28
  309.14905 40.0 40
  396.03677 42.0 42
//