ACCESSION: MSBNK-RIKEN-PR300292
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$SPLASH: splash10-0f6x-0595000000-d2157c8b902b47aea3d6
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  70.06695 6.0 6
  93.06774 6.0 6
  107.08536 6.0 6
  108.08114 64.0 64
  109.0817 7.0 7
  110.09634 47.0 47
  111.04442 32.0 32
  111.1012 5.0 5
  118.06461 12.0 12
  122.09604 5.0 5
  123.08017 14.0 14
  124.10821 6.0 6
  124.1147 6.0 6
  129.05176 10.0 10
  130.0621 5.0 5
  132.04459 12.0 12
  132.08002 38.0 38
  138.05486 11.0 11
  142.06529 30.0 30
  144.08185 30.0 30
  158.06139 41.0 41
  158.0961 8.0 8
  160.07593 380.0 380
  161.07803 62.0 62
  162.09076 19.0 19
  166.08771 5.0 5
  167.10925 6.0 6
  168.10367 6.0 6
  170.09634 6.0 6
  171.09883 8.0 8
  171.10704 6.0 6
  172.0746 17.0 17
  175.09955 6.0 6
  184.1118 6.0 6
  186.08951 14.0 14
  187.08624 195.0 195
  188.09186 29.0 29
  194.11678 18.0 18
  198.09247 5.0 5
  199.0898 6.0 6
  201.10304 12.0 12
  213.10172 54.0 54
  213.13893 8.0 8
  214.10825 9.0 9
  215.11821 55.0 55
  216.12157 10.0 10
  226.14616 18.0 18
  239.12251 5.0 5
  241.0909 13.0 13
  241.13387 1000.0 999
  241.17853 18.0 18
  242.1368 173.0 173
  243.14117 16.0 16
  251.11502 9.0 9
  251.12622 6.0 6
  265.10101 10.0 10
  265.13538 71.0 71
  266.13202 8.0 8
  266.14746 6.0 6
  267.10834 5.0 5
  267.14923 240.0 240
  268.15317 56.0 56
  269.16476 125.0 125
  270.16937 28.0 28
  281.13229 13.0 13
  297.11902 8.0 8
  297.12958 6.0 6
  298.12741 7.0 7
  303.15372 22.0 22
  321.16092 127.0 127
  322.16089 16.0 16
  322.17224 14.0 14
  335.17633 9.0 9
  353.13309 6.0 6
  353.15323 9.0 9
  353.18619 507.0 506
  354.18961 136.0 136
  355.1915 16.0 16
  355.20566 7.0 7
  383.19461 8.0 8
  385.17014 7.0 7
  385.21286 369.0 369
//