ACCESSION: MSBNK-RIKEN-PR304798
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$SPLASH: splash10-0fbi-1980000000-45630f241e9ab4e27250
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.02171 268.0 268
  90.03282 146.0 146
  133.02376 179.0 179
  152.03284 146.0 146
  158.04468 203.0 203
  160.03426 187.0 187
  173.04675 236.0 236
  173.05299 146.0 146
  175.02826 1000.0 999
  185.02858 220.0 220
  185.03687 171.0 171
  186.0385 220.0 220
  188.02585 195.0 195
  201.04352 439.0 439
  209.0679 195.0 195
  213.02661 268.0 268
  214.0349 187.0 187
  215.05498 171.0 171
  216.05038 171.0 171
  224.06125 146.0 146
  228.06758 187.0 187
  229.05052 195.0 195
  251.04773 195.0 195
  253.07999 301.0 301
  268.1246 146.0 146
  309.05078 179.0 179
//