ACCESSION: MSBNK-RIKEN-PR300466
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$SPLASH: splash10-03xr-0935000000-75db169bb491eb760fd7
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  70.06456 16.0 16
  70.06968 11.0 11
  108.08045 32.0 32
  109.05122 5.0 5
  110.09592 6.0 6
  118.06744 25.0 25
  122.09844 8.0 8
  124.03917 81.0 81
  130.0601 8.0 8
  130.06694 9.0 9
  132.03407 6.0 6
  132.04472 42.0 42
  132.08046 109.0 109
  133.04808 8.0 8
  133.08281 12.0 12
  137.04665 6.0 6
  137.05322 7.0 7
  138.05383 8.0 8
  139.03242 11.0 11
  139.03932 44.0 44
  140.04512 9.0 9
  142.06549 103.0 103
  143.06693 15.0 15
  144.07773 11.0 11
  144.08388 16.0 16
  146.06104 10.0 10
  150.09004 12.0 12
  154.06389 6.0 6
  158.06038 108.0 108
  158.0903 7.0 7
  159.06641 49.0 49
  159.09355 9.0 9
  160.07556 999.0 998
  160.11172 12.0 12
  161.07967 132.0 132
  162.08186 9.0 9
  167.06726 19.0 19
  167.07561 5.0 5
  172.07613 48.0 48
  173.07759 8.0 8
  178.08769 87.0 87
  179.09367 9.0 9
  185.07372 9.0 9
  186.08153 8.0 8
  186.09372 17.0 17
  187.08669 281.0 281
  188.09109 41.0 41
  198.09245 6.0 6
  199.09242 8.0 8
  201.10185 123.0 123
  202.1035 17.0 17
  210.10542 7.0 7
  210.11351 6.0 6
  213.10294 113.0 113
  214.10414 13.0 13
  214.11615 7.0 7
  215.11482 48.0 48
  215.1235 26.0 26
  216.12228 12.0 12
  228.12982 5.0 5
  230.14093 10.0 10
  237.09662 11.0 11
  237.1093 8.0 8
  239.1181 45.0 45
  241.13484 66.0 66
  242.13446 10.0 10
  263.07797 5.0 5
  265.09851 112.0 112
  265.13171 19.0 19
  265.14523 5.0 5
  266.10345 20.0 20
  267.14859 116.0 116
  268.1521 26.0 26
  279.07718 9.0 9
  281.08948 76.0 76
  281.10394 20.0 20
  282.0965 32.0 32
  283.10419 54.0 54
  283.12241 7.0 7
  284.11206 6.0 6
  293.12781 9.0 9
  295.10498 17.0 17
  297.11627 10.0 10
  297.13492 8.0 8
  309.15982 45.0 45
  310.17285 7.0 7
  319.14066 10.0 10
  325.15857 17.0 17
  337.15387 218.0 218
  338.14078 12.0 12
  338.15884 56.0 56
  339.16125 8.0 8
  341.18039 12.0 12
  341.19714 7.0 7
  369.18188 1000.0 999
  369.23853 9.0 9
//