ACCESSION: MSBNK-RIKEN-PR300556
RECORD_TITLE: Isomajdine; 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$NAME: Isomajdine
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₃H₂₈N₂O₆
CH$EXACT_MASS: 428.485
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(O)=NC1=C4C=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18-,23+/m0/s1
CH$LINK: INCHIKEY TTZWEOINXHJHCY-UHJVZONPSA-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 4.47865
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 429.2020131

PK$SPLASH: splash10-00dj-0297100000-2d17634a98c4ae630a46
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  70.06628 10.0 10
  80.04922 10.0 10
  108.08074 29.0 29
  122.09676 12.0 12
  124.03984 18.0 18
  150.09431 7.0 7
  158.06094 29.0 29
  159.06587 8.0 8
  160.07654 26.0 26
  161.08377 10.0 10
  162.08798 8.0 8
  164.10703 6.0 6
  167.0726 16.0 16
  169.08653 8.0 8
  172.04146 6.0 6
  175.0603 5.0 5
  176.07265 11.0 11
  177.08568 6.0 6
  178.08676 98.0 98
  179.08836 12.0 12
  187.06386 61.0 61
  188.06969 26.0 26
  189.07845 178.0 178
  190.05058 8.0 8
  190.08385 33.0 33
  192.06572 62.0 62
  192.09171 7.0 7
  192.10359 28.0 28
  193.06839 9.0 9
  202.08737 7.0 7
  204.06781 7.0 7
  204.10287 8.0 8
  205.07314 66.0 66
  206.07854 7.0 7
  210.11252 37.0 37
  216.09372 13.0 13
  218.08125 193.0 193
  219.08429 33.0 33
  220.09698 1000.0 999
  220.14001 29.0 29
  221.0993 140.0 140
  222.10434 18.0 18
  223.12283 7.0 7
  230.10431 48.0 48
  231.10664 7.0 7
  232.09981 13.0 13
  245.09918 5.0 5
  245.12621 7.0 7
  246.10144 16.0 16
  247.10757 32.0 32
  248.11507 5.0 5
  258.09982 7.0 7
  259.11176 16.0 16
  261.12384 236.0 236
  262.12726 40.0 40
  273.12323 213.0 213
  274.12619 42.0 42
  275.1377 12.0 12
  276.13614 6.0 6
  285.11972 5.0 5
  297.12088 15.0 15
  297.13123 13.0 13
  299.13843 76.0 76
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  301.15549 30.0 30
  302.16336 7.0 7
  310.09827 5.0 5
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  325.11862 145.0 145
  325.16165 26.0 26
  326.1243 35.0 35
  326.15762 11.0 11
  327.1694 73.0 73
  328.1777 11.0 11
  329.11343 8.0 8
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  351.16025 8.0 8
  351.1759 18.0 18
  352.17505 5.0 5
  353.14435 20.0 20
  353.15765 17.0 17
  354.15137 9.0 9
  355.16843 7.0 7
  367.15909 7.0 7
  369.181 84.0 84
  370.18347 17.0 17
  379.15973 14.0 14
  382.15106 10.0 10
  385.17569 26.0 26
  386.1832 7.0 7
  397.12079 12.0 12
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  397.17587 880.0 879
  397.23248 14.0 14
  398.17856 243.0 243
  399.16724 13.0 13
  399.18231 34.0 34
  401.20575 8.0 8
  414.18298 6.0 6
  427.19092 7.0 7
  428.18674 6.0 6
  429.20285 340.0 340
//