ACCESSION: MSBNK-RIKEN-PR300282
RECORD_TITLE: Isorhynchophylline; 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$NAME: Isorhynchophylline
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₂H₂₈N₂O₄
CH$EXACT_MASS: 384.476
CH$SMILES: CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31
CH$IUPAC: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
CH$LINK: INCHIKEY DAXYUDFNWXHGBE-VKCGGMIFSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.634133
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 385.2121838

PK$SPLASH: splash10-000i-0129000000-908d350dde7c2f73306d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  108.08048 12.0 12
  110.09684 7.0 7
  132.08191 10.0 10
  142.06554 9.0 9
  144.08092 6.0 6
  158.06056 13.0 13
  160.07578 77.0 77
  161.08076 11.0 11
  172.07639 6.0 6
  187.08815 43.0 43
  213.10362 11.0 11
  215.11914 9.0 9
  226.13995 5.0 5
  241.13316 148.0 148
  242.13597 30.0 30
  265.13373 10.0 10
  267.1485 42.0 42
  268.15106 6.0 6
  269.16516 18.0 18
  321.16 21.0 21
  353.18463 136.0 136
  354.18677 28.0 28
  385.14505 9.0 9
  385.21054 1000.0 999
  385.26752 30.0 30
//