ACCESSION: MSBNK-RIKEN-PR304788
RECORD_TITLE: Isomajdine; 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$NAME: Isomajdine
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₃H₂₈N₂O₆
CH$EXACT_MASS: 428.485
CH$SMILES: COC(=O)C1=COC(C)C2CN3CCC4(C3CC12)C(O)=NC1=C4C=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)
CH$LINK: INCHIKEY TTZWEOINXHJHCY-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 4.480933
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 427.18746014783

PK$SPLASH: splash10-0002-0249200000-7e782d91d9514bae36da
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  152.0359 121.0 121
  163.03268 67.0 67
  175.01843 80.0 80
  175.0291 93.0 93
  175.04071 80.0 80
  177.04189 70.0 70
  186.01595 64.0 64
  189.03584 77.0 77
  190.05032 58.0 58
  208.0896 77.0 77
  214.02721 93.0 93
  214.03819 73.0 73
  215.05176 93.0 93
  217.0611 83.0 83
  227.04257 58.0 58
  227.05402 67.0 67
  228.06219 77.0 77
  229.05864 109.0 109
  232.06839 77.0 77
  241.05424 64.0 64
  256.56903 64.0 64
  259.10016 70.0 70
  283.09702 70.0 70
  295.10156 70.0 70
  310.05759 99.0 99
  310.13495 80.0 80
  310.43765 67.0 67
  311.13733 64.0 64
  321.12311 105.0 105
  326.06818 80.0 80
  342.0791 61.0 61
  365.11603 118.0 118
  368.13846 58.0 58
  369.14926 125.0 125
  395.11887 163.0 163
  395.13614 58.0 58
  397.12442 220.0 220
  397.14233 1000.0 999
  398.13885 208.0 208
  411.15051 58.0 58
  411.17511 86.0 86
  412.15097 204.0 204
  413.16422 102.0 102
  427.19092 137.0 137
//