ACCESSION: MSBNK-RIKEN-PR300450
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$SPLASH: splash10-03xr-0945000000-c48920e74fd769c58e81
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  70.06579 20.0 20
  108.0816 37.0 37
  109.08884 7.0 7
  110.10016 5.0 5
  117.05047 7.0 7
  117.06551 7.0 7
  118.06641 32.0 32
  122.09908 5.0 5
  124.03894 85.0 85
  125.03898 7.0 7
  130.0612 11.0 11
  130.06714 14.0 14
  132.04601 59.0 59
  132.08205 134.0 134
  133.08464 7.0 7
  137.04697 9.0 9
  138.05943 6.0 6
  139.04099 48.0 48
  140.04089 8.0 8
  142.06664 81.0 81
  143.07074 7.0 7
  144.08154 30.0 30
  146.06569 5.0 5
  150.0945 7.0 7
  154.06438 6.0 6
  158.0618 107.0 107
  159.0681 36.0 36
  160.07655 986.0 985
  160.11403 8.0 8
  161.08147 121.0 121
  167.07312 10.0 10
  168.08537 5.0 5
  169.08081 5.0 5
  172.07657 34.0 34
  173.06927 12.0 12
  173.08047 8.0 8
  178.08658 73.0 73
  179.08698 7.0 7
  179.09622 8.0 8
  185.07126 14.0 14
  186.09108 19.0 19
  187.08748 282.0 282
  188.084 9.0 9
  188.09309 44.0 44
  199.08463 6.0 6
  201.10387 134.0 134
  202.11328 10.0 10
  210.08499 6.0 6
  210.1165 10.0 10
  213.10403 101.0 101
  214.10072 11.0 11
  214.11411 16.0 16
  215.11832 77.0 77
  216.1144 6.0 6
  216.12508 7.0 7
  230.14169 6.0 6
  230.15155 5.0 5
  237.09753 10.0 10
  237.1096 8.0 8
  237.13618 6.0 6
  239.1143 29.0 29
  239.12718 16.0 16
  241.13359 64.0 64
  242.13472 8.0 8
  253.10437 9.0 9
  253.13591 8.0 8
  255.11752 6.0 6
  265.07184 6.0 6
  265.09808 101.0 101
  265.13464 20.0 20
  266.09363 12.0 12
  266.10657 8.0 8
  266.12875 6.0 6
  267.12589 5.0 5
  267.15085 113.0 113
  268.1568 22.0 22
  279.07584 7.0 7
  281.09296 90.0 90
  281.10715 17.0 17
  282.09903 37.0 37
  283.10471 38.0 38
  283.11584 14.0 14
  284.10904 6.0 6
  291.15326 9.0 9
  293.12787 8.0 8
  295.10739 16.0 16
  297.12622 12.0 12
  309.1568 31.0 31
  309.17279 10.0 10
  319.14087 10.0 10
  325.15671 9.0 9
  337.15652 258.0 258
  338.1398 6.0 6
  338.15173 28.0 28
  338.16663 32.0 32
  339.16644 7.0 7
  341.19 16.0 16
  369.13254 9.0 9
  369.18243 1000.0 999
//