ACCESSION: MSBNK-RIKEN-PR300593
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$SPLASH: splash10-00dj-0297100000-6a037b6863082492eb8f
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  70.06629 15.0 15
  80.04942 9.0 9
  108.08094 26.0 26
  122.09853 8.0 8
  124.03922 13.0 13
  130.06627 6.0 6
  139.03987 7.0 7
  158.05936 22.0 22
  159.06935 9.0 9
  160.0753 23.0 23
  161.08292 18.0 18
  162.08603 7.0 7
  167.06927 10.0 10
  172.03867 7.0 7
  175.06636 6.0 6
  176.06987 8.0 8
  177.07782 11.0 11
  178.08655 101.0 101
  179.09082 7.0 7
  187.06468 66.0 66
  188.07074 22.0 22
  189.0788 168.0 168
  190.08542 39.0 39
  192.06578 65.0 65
  192.10103 31.0 31
  193.07065 5.0 5
  193.10765 5.0 5
  202.09021 7.0 7
  204.10347 13.0 13
  205.0732 57.0 57
  210.11148 34.0 34
  216.09134 10.0 10
  218.08199 173.0 173
  219.08615 30.0 30
  220.09755 1000.0 999
  220.14052 26.0 26
  221.10118 155.0 155
  222.10655 22.0 22
  223.12184 8.0 8
  224.1308 7.0 7
  230.10483 42.0 42
  231.10663 6.0 6
  244.09563 6.0 6
  245.13036 6.0 6
  246.09575 5.0 5
  246.10838 8.0 8
  247.11073 28.0 28
  259.10883 19.0 19
  261.12363 195.0 195
  262.12354 16.0 16
  262.13257 18.0 18
  273.12314 214.0 214
  274.12888 44.0 44
  275.13055 6.0 6
  275.14218 11.0 11
  285.12518 5.0 5
  297.12271 27.0 27
  298.13223 7.0 7
  299.14197 83.0 83
  300.14365 21.0 21
  301.15338 28.0 28
  302.16245 6.0 6
  310.09567 11.0 11
  325.11954 139.0 139
  325.15454 27.0 27
  326.12314 30.0 30
  326.16153 11.0 11
  327.15021 7.0 7
  327.17249 73.0 73
  328.17407 12.0 12
  329.1102 10.0 10
  341.11398 8.0 8
  341.18604 9.0 9
  343.12796 8.0 8
  351.1687 16.0 16
  353.15054 44.0 44
  354.15057 9.0 9
  367.1626 7.0 7
  369.18182 77.0 77
  370.18655 18.0 18
  379.16431 19.0 19
  382.15833 10.0 10
  385.17239 17.0 17
  385.19589 6.0 6
  397.1268 11.0 11
  397.17694 871.0 870
  397.23514 13.0 13
  398.17926 232.0 232
  399.16061 5.0 5
  399.18454 34.0 34
  400.18964 6.0 6
  427.18723 14.0 14
  429.16599 6.0 6
  429.20279 279.0 279
//