ACCESSION: MSBNK-RIKEN-PR300211
RECORD_TITLE: Rhynchophylline; 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$NAME: Rhynchophylline
CH$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-KAXDATADSA-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 4.901633
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$SPLASH: splash10-03di-0952000000-1ca194ad18655a69d9a4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  56.04891 6.0 6
  70.06513 55.0 55
  93.06969 6.0 6
  108.08103 45.0 45
  110.09574 177.0 177
  111.09905 15.0 15
  117.05721 6.0 6
  118.06522 19.0 19
  123.08195 7.0 7
  124.11085 24.0 24
  125.05944 5.0 5
  129.05402 50.0 50
  130.06308 5.0 5
  132.04381 24.0 24
  132.08005 85.0 85
  133.0834 8.0 8
  139.07372 25.0 25
  142.06528 89.0 89
  143.07196 6.0 6
  144.07932 78.0 78
  145.08054 6.0 6
  145.08852 5.0 5
  153.09026 24.0 24
  158.05972 61.0 61
  158.09669 17.0 17
  160.04761 8.0 8
  160.0751 1000.0 999
  160.11166 14.0 14
  161.07816 142.0 142
  162.0789 18.0 18
  168.10318 18.0 18
  170.09465 6.0 6
  171.10011 74.0 74
  172.07625 36.0 36
  172.10269 11.0 11
  186.09059 6.0 6
  187.08604 15.0 15
  187.12398 12.0 12
  194.11708 44.0 44
  198.0878 12.0 12
  213.10181 72.0 72
  214.10292 10.0 10
  215.11751 188.0 188
  216.11803 33.0 33
  226.14334 120.0 120
  227.14743 22.0 22
  240.15903 19.0 19
  241.13306 44.0 44
  241.1402 22.0 22
  242.1375 7.0 7
  251.10992 7.0 7
  251.12105 9.0 9
  252.11848 6.0 6
  265.13266 75.0 75
  266.13766 22.0 22
  267.12463 12.0 12
  267.14816 110.0 110
  268.15283 30.0 30
  269.16425 341.0 341
  270.16705 82.0 82
  281.12738 15.0 15
  297.12411 9.0 9
  321.1586 22.0 22
  353.18683 188.0 188
  354.18869 43.0 43
  383.18973 9.0 9
  385.12912 5.0 5
  385.21155 388.0 388
//