ACCESSION: MSBNK-RIKEN-PR300482
RECORD_TITLE: Speciofiline; 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$NAME: Speciofiline
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₁H₂₄N₂O₄
CH$EXACT_MASS: 368.433
CH$SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@H]3C[C@H]12)C(O)=NC1=CC=CC=C41
CH$IUPAC: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1
CH$LINK: INCHIKEY JMIAZDVHNCCPDM-PMJXBNNDSA-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 4.094467
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 369.1808837

PK$SPLASH: splash10-03xr-0945000000-2dfccf4faee14ed8d514
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  70.06594 11.0 11
  108.07709 12.0 12
  108.08462 16.0 16
  118.06505 23.0 23
  119.07295 5.0 5
  122.10004 5.0 5
  124.03954 85.0 85
  130.06667 16.0 16
  132.04466 46.0 46
  132.08197 129.0 129
  133.0506 6.0 6
  133.08249 14.0 14
  137.04643 9.0 9
  138.05272 13.0 13
  139.02745 5.0 5
  139.04126 41.0 41
  142.06613 87.0 87
  143.0654 7.0 7
  143.07529 7.0 7
  144.07277 7.0 7
  144.08472 16.0 16
  146.06212 5.0 5
  158.06013 93.0 93
  159.06119 11.0 11
  159.07092 19.0 19
  160.0519 7.0 7
  160.07639 924.0 923
  160.11079 10.0 10
  161.0663 9.0 9
  161.08047 119.0 119
  162.08575 7.0 7
  167.06781 8.0 8
  172.07889 33.0 33
  173.075 9.0 9
  178.08615 68.0 68
  178.09427 25.0 25
  179.09099 11.0 11
  185.07484 11.0 11
  186.09189 10.0 10
  187.08781 281.0 281
  188.09117 45.0 45
  192.10516 6.0 6
  199.08734 13.0 13
  201.10109 88.0 88
  201.11046 50.0 50
  202.0979 9.0 9
  202.10641 6.0 6
  210.09042 5.0 5
  210.10693 12.0 12
  213.10225 113.0 113
  214.0985 6.0 6
  214.11392 18.0 18
  215.12042 69.0 69
  216.1252 14.0 14
  230.13997 8.0 8
  237.09288 7.0 7
  237.10605 17.0 17
  238.10738 7.0 7
  239.11533 31.0 31
  241.13377 60.0 60
  241.15044 5.0 5
  242.13687 11.0 11
  253.09627 5.0 5
  265.06171 5.0 5
  265.10126 114.0 114
  265.13736 15.0 15
  266.09183 9.0 9
  266.10138 13.0 13
  266.13742 6.0 6
  267.11398 6.0 6
  267.14014 28.0 28
  267.15353 91.0 91
  268.13718 6.0 6
  268.15753 18.0 18
  279.07748 9.0 9
  281.08542 42.0 42
  281.1011 48.0 48
  282.09274 11.0 11
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  283.10361 31.0 31
  283.11887 10.0 10
  284.10907 11.0 11
  291.15225 9.0 9
  295.10907 23.0 23
  297.11746 11.0 11
  297.13623 9.0 9
  309.14606 13.0 13
  309.16449 25.0 25
  319.1459 9.0 9
  320.14334 5.0 5
  325.14243 5.0 5
  325.1644 8.0 8
  337.15485 196.0 196
  338.15488 46.0 46
  338.17307 18.0 18
  339.16965 9.0 9
  341.18735 8.0 8
  369.11884 7.0 7
  369.1369 12.0 12
  369.18161 1000.0 999
  369.23117 7.0 7
//