ACCESSION: MSBNK-RIKEN-PR300236
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$SPLASH: splash10-02al-0900000000-e269b3afdd6b693903a4
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  56.04801 12.0 12
  70.06576 36.0 36
  71.06895 6.0 6
  75.04485 71.0 71
  77.03495 6.0 6
  77.03983 6.0 6
  78.0351 14.0 14
  79.05191 7.0 7
  79.05587 16.0 16
  80.04793 13.0 13
  85.03105 10.0 10
  91.05381 48.0 48
  93.06858 29.0 29
  94.06413 9.0 9
  104.04906 21.0 21
  104.05637 10.0 10
  105.03221 7.0 7
  105.04407 9.0 9
  105.07153 31.0 31
  106.06265 12.0 12
  108.08218 100.0 100
  110.09683 283.0 283
  111.08176 11.0 11
  111.09978 39.0 39
  115.03893 11.0 11
  115.05434 434.0 434
  116.04243 11.0 11
  116.05337 52.0 52
  116.06137 35.0 35
  117.03801 6.0 6
  117.05742 362.0 362
  118.05834 74.0 74
  118.0658 198.0 198
  119.0683 7.0 7
  122.09846 12.0 12
  123.08106 9.0 9
  124.10534 14.0 14
  124.1154 11.0 11
  125.11684 8.0 8
  127.04258 10.0 10
  127.05777 18.0 18
  128.04721 12.0 12
  128.05591 7.0 7
  129.05424 93.0 93
  130.05661 11.0 11
  130.06557 85.0 85
  131.07352 19.0 19
  132.01654 6.0 6
  132.04462 560.0 559
  132.08051 1000.0 999
  133.03644 5.0 5
  133.0489 76.0 76
  133.08008 27.0 27
  133.08553 73.0 73
  134.05409 5.0 5
  134.10004 15.0 15
  136.11836 7.0 7
  139.07451 34.0 34
  140.05159 70.0 70
  140.08237 11.0 11
  141.05205 17.0 17
  142.03038 6.0 6
  142.03809 7.0 7
  142.06512 869.0 868
  143.06892 139.0 139
  144.04086 10.0 10
  144.04755 9.0 9
  144.0818 173.0 173
  145.04778 6.0 6
  145.05598 17.0 17
  145.08371 26.0 26
  145.09294 8.0 8
  146.07286 6.0 6
  151.05406 8.0 8
  151.87421 8.0 8
  154.0648 56.0 56
  154.08102 6.0 6
  155.07077 19.0 19
  158.06116 37.0 37
  158.06686 11.0 11
  158.07941 6.0 6
  158.09578 24.0 24
  159.06084 5.0 5
  159.06924 7.0 7
  159.09033 12.0 12
  160.03668 7.0 7
  160.07607 908.0 907
  161.07977 133.0 133
  162.08119 11.0 11
  164.42874 6.0 6
  166.0715 7.0 7
  168.07593 5.0 5
  169.07835 6.0 6
  170.09541 14.0 14
  171.09561 5.0 5
  171.10709 8.0 8
  172.07674 39.0 39
  180.74506 5.0 5
  186.10928 6.0 6
  198.08226 6.0 6
  213.10046 14.0 14
  225.10138 6.0 6
  237.09619 11.0 11
  237.10936 7.0 7
  237.14494 6.0 6
  241.13651 10.0 10
  265.13959 13.0 13
  265.15067 6.0 6
  267.14682 9.0 9
  269.16861 8.0 8
//