ACCESSION: MSBNK-RIKEN-PR300231
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$SPLASH: splash10-03di-0952000000-d3687810b8859864b2a7
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  56.04938 9.0 9
  70.06602 51.0 51
  71.06995 6.0 6
  93.07178 16.0 16
  108.08031 43.0 43
  110.08313 5.0 5
  110.09612 175.0 175
  111.09945 12.0 12
  115.05536 5.0 5
  118.06727 15.0 15
  124.11407 19.0 19
  129.05585 53.0 53
  130.06512 5.0 5
  132.04395 29.0 29
  132.08128 74.0 74
  133.08104 7.0 7
  139.07553 22.0 22
  142.06552 61.0 61
  143.06047 5.0 5
  144.07964 80.0 80
  145.0867 11.0 11
  153.09084 14.0 14
  158.05544 19.0 19
  158.06114 37.0 37
  158.09538 19.0 19
  159.06281 7.0 7
  160.07587 1000.0 999
  160.11357 11.0 11
  161.07887 109.0 109
  162.0843 5.0 5
  162.093 7.0 7
  166.0889 6.0 6
  168.10362 16.0 16
  171.10213 86.0 86
  172.07658 30.0 30
  172.10561 11.0 11
  173.08325 6.0 6
  186.09036 9.0 9
  187.08588 8.0 8
  187.12358 9.0 9
  194.11726 40.0 40
  195.11946 5.0 5
  213.10452 54.0 54
  214.10266 15.0 15
  215.11978 175.0 175
  216.11966 15.0 15
  226.14452 130.0 130
  227.14934 14.0 14
  240.15724 18.0 18
  241.13516 50.0 50
  251.11839 9.0 9
  265.13602 79.0 79
  266.14206 14.0 14
  267.14871 95.0 95
  267.15799 39.0 39
  268.1579 17.0 17
  269.12094 5.0 5
  269.14212 5.0 5
  269.16531 362.0 362
  270.16714 67.0 67
  281.13052 12.0 12
  321.1474 7.0 7
  321.16095 16.0 16
  321.17322 6.0 6
  353.18701 192.0 192
  354.16046 9.0 9
  354.17999 19.0 19
  354.19531 43.0 43
  355.18689 7.0 7
  383.19693 12.0 12
  385.21301 379.0 379
//