ACCESSION: MSBNK-RIKEN-PR304804
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$SPLASH: splash10-0002-0159100000-89e579fe3a63b71081fd
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  101.02374 52.0 52
  175.02406 52.0 52
  175.03114 63.0 63
  176.07201 86.0 86
  187.68399 52.0 52
  189.03798 47.0 47
  190.04916 107.0 107
  201.04645 55.0 55
  203.06076 60.0 60
  215.03099 52.0 52
  215.04565 57.0 57
  216.04112 50.0 50
  216.06238 131.0 131
  228.05412 52.0 52
  229.05241 73.0 73
  229.06396 128.0 128
  243.07346 178.0 178
  259.10416 68.0 68
  270.04074 63.0 63
  270.09537 97.0 97
  277.0824 50.0 50
  283.10876 99.0 99
  308.03943 55.0 55
  351.1044 76.0 76
  364.09329 60.0 60
  365.10718 50.0 50
  365.12708 57.0 57
  369.14954 172.0 172
  369.18515 60.0 60
  384.15814 91.0 91
  395.14072 60.0 60
  397.1402 1000.0 999
  398.12469 73.0 73
  398.14194 204.0 204
  398.15588 110.0 110
  411.14261 52.0 52
  411.15472 52.0 52
  413.16046 117.0 117
  427.18213 55.0 55
//