ACCESSION: MSBNK-RIKEN-PR300191
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$SPLASH: splash10-03xr-0952000000-ca75ba6cfef16c59cb66
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  56.05042 10.0 10
  70.06583 56.0 56
  93.07001 10.0 10
  98.09718 5.0 5
  108.08149 54.0 54
  110.09608 180.0 180
  111.09754 12.0 12
  118.06425 19.0 19
  124.11181 30.0 30
  129.05469 37.0 37
  130.0618 7.0 7
  132.04431 30.0 30
  132.08023 90.0 90
  133.08571 10.0 10
  139.07382 24.0 24
  142.06508 74.0 74
  143.06926 7.0 7
  144.08028 89.0 89
  145.08292 10.0 10
  153.09096 21.0 21
  158.05894 69.0 69
  158.09428 13.0 13
  158.1006 9.0 9
  159.06032 5.0 5
  159.06862 5.0 5
  160.02345 5.0 5
  160.0755 1000.0 999
  160.1118 14.0 14
  161.07861 128.0 128
  162.08307 12.0 12
  166.08374 9.0 9
  168.10199 14.0 14
  171.10222 83.0 83
  172.07697 19.0 19
  172.10622 9.0 9
  173.08646 5.0 5
  186.09366 8.0 8
  187.08705 8.0 8
  187.12186 6.0 6
  194.1171 46.0 46
  198.08202 6.0 6
  198.09607 10.0 10
  213.1028 74.0 74
  214.10672 12.0 12
  215.11887 194.0 194
  216.12286 38.0 38
  226.14386 121.0 121
  227.13936 5.0 5
  227.15211 10.0 10
  240.1575 8.0 8
  241.12489 14.0 14
  241.1342 54.0 54
  242.1338 5.0 5
  242.14336 6.0 6
  251.12103 11.0 11
  265.10809 7.0 7
  265.1355 76.0 76
  266.13684 17.0 17
  267.15027 127.0 127
  268.15482 33.0 33
  269.16525 354.0 354
  270.1694 80.0 80
  281.1214 13.0 13
  281.13455 10.0 10
  297.12634 6.0 6
  321.15891 24.0 24
  353.18576 193.0 193
  354.17294 10.0 10
  354.19083 36.0 36
  354.20181 20.0 20
  385.21231 393.0 393
//