ACCESSION: MSBNK-RIKEN-PR305239
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$SPLASH: splash10-00ei-0920000000-279aab9e5294e6da9b49
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  93.02906 34.0 34
  116.05293 37.0 37
  132.04303 30.0 30
  136.07683 34.0 34
  142.02892 54.0 54
  143.04263 34.0 34
  144.04559 96.0 96
  145.05324 34.0 34
  154.05176 35.0 35
  157.04297 55.0 55
  157.05405 168.0 168
  158.05698 185.0 185
  159.06851 108.0 108
  162.66707 42.0 42
  169.04955 84.0 84
  169.05641 133.0 133
  169.08354 34.0 34
  170.05966 926.0 925
  170.06783 218.0 218
  171.05762 37.0 37
  171.07253 49.0 49
  172.07242 30.0 30
  179.08223 40.0 40
  182.04659 97.0 97
  183.04411 40.0 40
  183.06 237.0 237
  184.06682 761.0 760
  185.05666 35.0 35
  185.07021 1000.0 999
  186.06042 34.0 34
  186.07135 37.0 37
  186.08171 72.0 72
  195.05099 40.0 40
  196.05132 40.0 40
  196.06294 143.0 143
  196.08255 37.0 37
  197.07321 333.0 333
  198.07144 62.0 62
  198.08209 79.0 79
  199.07979 42.0 42
  207.0555 54.0 54
  209.07607 69.0 69
  209.09407 34.0 34
  210.08029 40.0 40
  212.09375 42.0 42
  213.09315 30.0 30
  213.10312 35.0 35
  220.058 30.0 30
  221.07309 37.0 37
  222.0719 34.0 34
  222.09012 34.0 34
  223.08368 42.0 42
  233.07579 76.0 76
  234.0896 71.0 71
  235.09306 82.0 82
  236.09734 37.0 37
  237.06769 32.0 32
  237.09523 35.0 35
  237.10522 34.0 34
  246.08344 39.0 39
  247.08214 34.0 34
  248.07478 40.0 40
  248.10217 52.0 52
  249.10979 50.0 50
  250.10748 55.0 55
  251.08328 64.0 64
  251.13112 50.0 50
  280.11868 71.0 71
  287.11133 34.0 34
  289.12546 64.0 64
  290.11157 55.0 55
  290.13522 96.0 96
  290.14575 79.0 79
  291.14951 35.0 35
  292.12933 32.0 32
  293.13824 59.0 59
  307.14297 64.0 64
  307.16187 35.0 35
  308.14941 67.0 67
  309.16342 34.0 34
  340.18466 32.0 32
//