ACCESSION: MSBNK-RIKEN-PR300575
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$SPLASH: splash10-00dj-0296100000-f4128e315b60e5851228
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  70.06669 16.0 16
  108.08241 26.0 26
  122.09574 5.0 5
  124.0388 6.0 6
  150.09244 7.0 7
  158.06027 20.0 20
  159.0654 8.0 8
  160.07642 28.0 28
  161.08052 8.0 8
  162.09676 5.0 5
  164.10574 6.0 6
  167.07085 9.0 9
  169.08817 6.0 6
  172.04062 7.0 7
  175.07089 7.0 7
  176.07007 10.0 10
  177.08057 10.0 10
  178.0871 103.0 103
  179.08997 11.0 11
  187.06291 61.0 61
  188.06827 27.0 27
  189.07896 165.0 165
  190.08366 46.0 46
  191.08804 7.0 7
  192.067 64.0 64
  192.1031 33.0 33
  193.07001 9.0 9
  193.10942 8.0 8
  204.10298 11.0 11
  205.07375 51.0 51
  206.08005 16.0 16
  210.11238 32.0 32
  216.09009 17.0 17
  218.0817 167.0 167
  219.07669 6.0 6
  219.08646 24.0 24
  220.09798 1000.0 999
  220.14011 26.0 26
  221.10124 146.0 146
  222.10616 31.0 31
  223.11517 8.0 8
  224.1241 7.0 7
  230.10681 52.0 52
  232.09712 12.0 12
  244.09796 6.0 6
  246.09578 6.0 6
  246.11331 6.0 6
  247.10936 28.0 28
  257.09143 5.0 5
  258.09769 5.0 5
  258.10742 5.0 5
  259.10645 11.0 11
  259.11865 5.0 5
  260.11139 8.0 8
  261.12381 214.0 214
  262.11795 11.0 11
  262.12805 38.0 38
  273.12421 207.0 207
  274.12897 38.0 38
  275.13577 18.0 18
  275.14615 7.0 7
  276.12701 5.0 5
  285.12354 5.0 5
  292.08221 6.0 6
  297.12247 32.0 32
  299.13898 88.0 88
  300.14163 26.0 26
  301.15521 29.0 29
  310.09967 6.0 6
  313.11938 6.0 6
  325.11942 138.0 138
  325.15622 41.0 41
  326.12573 32.0 32
  326.15982 10.0 10
  327.12509 6.0 6
  327.17218 75.0 75
  328.17444 18.0 18
  329.11435 5.0 5
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  341.18524 8.0 8
  343.12112 5.0 5
  351.1582 8.0 8
  351.1734 19.0 19
  352.17142 8.0 8
  353.15106 37.0 37
  354.15424 6.0 6
  369.18097 72.0 72
  370.18668 19.0 19
  379.16812 13.0 13
  380.16776 7.0 7
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  385.1803 27.0 27
  386.18573 8.0 8
  397.12311 11.0 11
  397.17651 843.0 842
  397.23816 11.0 11
  398.18021 216.0 216
  399.18402 45.0 45
  427.18414 13.0 13
  429.20291 318.0 318
//