ACCESSION: MSBNK-RIKEN-PR300394
RECORD_TITLE: Speciophylline; 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$NAME: Speciophylline
CH$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-ZUNJVLJPSA-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 4.92655
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$SPLASH: splash10-114i-0892000000-975232b4981da37ae8fe
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  80.05172 8.0 8
  108.08174 128.0 128
  109.0873 25.0 25
  110.09647 104.0 104
  111.10047 11.0 11
  115.05548 8.0 8
  118.06762 9.0 9
  120.04448 6.0 6
  120.05022 5.0 5
  121.08923 12.0 12
  122.09171 7.0 7
  122.09858 6.0 6
  124.03885 17.0 17
  130.0665 103.0 103
  131.06927 17.0 17
  132.04512 18.0 18
  132.08235 66.0 66
  133.05067 7.0 7
  135.10454 5.0 5
  136.1123 12.0 12
  142.06499 53.0 53
  143.06607 6.0 6
  144.08098 7.0 7
  146.06116 14.0 14
  150.09039 6.0 6
  158.06049 467.0 467
  159.06409 58.0 58
  160.04634 7.0 7
  160.07596 611.0 610
  161.07852 86.0 86
  162.08296 9.0 9
  166.09192 8.0 8
  169.08539 12.0 12
  172.07401 7.0 7
  172.08179 6.0 6
  173.06732 6.0 6
  173.09959 6.0 6
  173.1068 22.0 22
  178.08687 30.0 30
  183.12691 5.0 5
  185.06795 6.0 6
  186.07338 8.0 8
  186.08435 11.0 11
  187.08636 93.0 93
  188.09131 13.0 13
  199.07611 13.0 13
  199.08997 37.0 37
  200.0947 8.0 8
  201.10286 1000.0 999
  201.14401 7.0 7
  202.10684 164.0 164
  203.11388 9.0 9
  210.11359 18.0 18
  212.12946 8.0 8
  213.10193 100.0 100
  214.09711 5.0 5
  214.10826 10.0 10
  215.1209 14.0 14
  225.10371 14.0 14
  226.10426 5.0 5
  237.10234 38.0 38
  238.10533 19.0 19
  239.11932 138.0 138
  240.12386 30.0 30
  241.13396 47.0 47
  242.14041 8.0 8
  253.09561 7.0 7
  253.13159 10.0 10
  265.10129 51.0 51
  265.13348 52.0 52
  266.10974 8.0 8
  266.13806 13.0 13
  267.12451 5.0 5
  267.15076 272.0 272
  268.14624 26.0 26
  268.15445 52.0 52
  279.10815 7.0 7
  279.11749 8.0 8
  279.14862 6.0 6
  281.09262 20.0 20
  282.09641 6.0 6
  283.10071 13.0 13
  283.11288 10.0 10
  291.1521 9.0 9
  293.12494 14.0 14
  293.13614 5.0 5
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  307.12921 6.0 6
  307.14764 10.0 10
  309.15918 24.0 24
  309.17627 5.0 5
  310.16269 6.0 6
  319.14075 6.0 6
  323.13043 6.0 6
  323.14297 12.0 12
  325.14914 34.0 34
  325.15997 44.0 44
  326.15039 6.0 6
  326.16339 11.0 11
  337.15552 184.0 184
  338.15945 46.0 46
  339.15958 5.0 5
  339.17346 17.0 17
  341.17575 7.0 7
  341.18842 14.0 14
  369.18127 167.0 167
//