ACCESSION: MSBNK-RIKEN-PR300252
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$SPLASH: splash10-0f76-0595000000-36a5116cd6f93e9bfb6b
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  70.06568 17.0 17
  93.06938 8.0 8
  107.0844 8.0 8
  108.08051 74.0 74
  109.08617 8.0 8
  110.09594 54.0 54
  111.04411 34.0 34
  121.06487 7.0 7
  123.08 16.0 16
  124.11288 14.0 14
  125.05489 6.0 6
  129.05447 7.0 7
  130.06558 5.0 5
  132.0437 16.0 16
  132.08052 54.0 54
  136.11198 5.0 5
  138.05537 7.0 7
  142.06508 27.0 27
  144.08153 34.0 34
  153.09375 8.0 8
  158.06143 58.0 58
  159.06915 10.0 10
  159.09479 5.0 5
  160.07558 438.0 438
  161.07829 52.0 52
  162.08293 8.0 8
  162.09277 11.0 11
  166.08701 6.0 6
  171.09323 7.0 7
  171.10219 21.0 21
  172.07439 21.0 21
  180.0988 5.0 5
  186.08321 10.0 10
  186.09305 12.0 12
  187.08588 204.0 204
  188.08566 21.0 21
  188.09436 9.0 9
  194.1176 16.0 16
  198.08914 5.0 5
  201.10161 18.0 18
  212.09512 6.0 6
  212.10477 7.0 7
  213.10352 59.0 59
  213.14125 6.0 6
  214.10789 8.0 8
  215.1188 45.0 45
  216.12428 7.0 7
  226.14427 24.0 24
  239.11734 11.0 11
  241.08913 10.0 10
  241.09973 6.0 6
  241.13367 1000.0 999
  241.17776 19.0 19
  242.13737 173.0 173
  243.13997 16.0 16
  251.11049 6.0 6
  251.12462 7.0 7
  265.13397 63.0 63
  266.12753 6.0 6
  266.13974 8.0 8
  267.10471 6.0 6
  267.14972 233.0 233
  268.15417 58.0 58
  269.16388 124.0 124
  270.16992 25.0 25
  281.09442 5.0 5
  297.12393 9.0 9
  303.15067 23.0 23
  304.1553 5.0 5
  321.15985 117.0 117
  322.16443 40.0 40
  335.16922 7.0 7
  335.18335 8.0 8
  353.13406 9.0 9
  353.18555 509.0 508
  354.18958 131.0 131
  355.17755 8.0 8
  355.18997 26.0 26
  383.19577 10.0 10
  385.17014 7.0 7
  385.21173 383.0 383
//