ACCESSION: MSBNK-RIKEN-PR300272
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$SPLASH: splash10-0f6x-0595000000-f771221d827383fafa73
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  70.06605 8.0 8
  107.08511 6.0 6
  108.08009 68.0 68
  109.08425 9.0 9
  110.09562 56.0 56
  111.04353 27.0 27
  118.06269 7.0 7
  123.07967 13.0 13
  124.1114 9.0 9
  129.05325 6.0 6
  130.06715 10.0 10
  132.04584 12.0 12
  132.07985 31.0 31
  134.09579 5.0 5
  138.05275 6.0 6
  142.06427 29.0 29
  144.0802 33.0 33
  152.07124 7.0 7
  153.0887 6.0 6
  158.05974 54.0 54
  158.0972 7.0 7
  159.06438 9.0 9
  159.08977 5.0 5
  160.07494 392.0 392
  161.07809 51.0 51
  162.08537 12.0 12
  166.08937 5.0 5
  167.10524 9.0 9
  170.09779 7.0 7
  171.09985 13.0 13
  172.07544 14.0 14
  185.07404 6.0 6
  186.08948 7.0 7
  187.0858 184.0 184
  188.08495 12.0 12
  188.09544 10.0 10
  194.12036 15.0 15
  196.13571 5.0 5
  198.09058 5.0 5
  199.08997 7.0 7
  201.10222 16.0 16
  213.08897 5.0 5
  213.10428 50.0 50
  214.10582 10.0 10
  215.118 44.0 44
  226.14305 21.0 21
  226.15103 8.0 8
  239.11676 6.0 6
  239.12477 6.0 6
  241.13278 1000.0 999
  241.17775 21.0 21
  242.13704 175.0 175
  243.14169 14.0 14
  251.11781 13.0 13
  265.10568 9.0 9
  265.13354 65.0 65
  266.13885 16.0 16
  267.14835 242.0 242
  268.15393 43.0 43
  269.16479 118.0 118
  270.16519 28.0 28
  281.12949 8.0 8
  293.15955 9.0 9
  297.12744 11.0 11
  303.15259 17.0 17
  321.15955 118.0 118
  322.16165 25.0 25
  322.17694 7.0 7
  335.17944 6.0 6
  353.1857 501.0 500
  354.18945 145.0 145
  355.19019 18.0 18
  385.21109 355.0 355
//