ACCESSION: MSBNK-RIKEN-PR300434
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$SPLASH: splash10-0w29-0982000000-8383a0372a0bcd979f38
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  80.04787 7.0 7
  80.05289 7.0 7
  81.06169 6.0 6
  108.08183 110.0 110
  109.08098 11.0 11
  109.09029 14.0 14
  110.09696 106.0 106
  111.09836 5.0 5
  115.05379 13.0 13
  117.05659 7.0 7
  118.06277 6.0 6
  120.04117 5.0 5
  120.08298 7.0 7
  121.08634 6.0 6
  122.09395 13.0 13
  123.08073 7.0 7
  124.03872 14.0 14
  130.06604 115.0 115
  131.06908 14.0 14
  132.04265 19.0 19
  132.07664 25.0 25
  132.0816 73.0 73
  133.08592 12.0 12
  134.09669 6.0 6
  135.10696 5.0 5
  136.11649 5.0 5
  139.03957 7.0 7
  139.0737 6.0 6
  142.06474 55.0 55
  144.08136 10.0 10
  146.05896 11.0 11
  150.08804 6.0 6
  158.06094 427.0 427
  159.06296 60.0 60
  159.07129 12.0 12
  160.07629 673.0 672
  160.1106 5.0 5
  161.08031 88.0 88
  164.06804 10.0 10
  167.07343 6.0 6
  169.08733 16.0 16
  170.09531 6.0 6
  172.07513 12.0 12
  173.07292 10.0 10
  173.10675 39.0 39
  174.10643 5.0 5
  178.08653 34.0 34
  179.08534 5.0 5
  180.10561 7.0 7
  185.06726 6.0 6
  185.07764 5.0 5
  186.08417 10.0 10
  187.08736 108.0 108
  188.0916 15.0 15
  199.0882 44.0 44
  200.08636 9.0 9
  201.06148 9.0 9
  201.10255 1000.0 999
  201.1441 12.0 12
  202.10617 154.0 154
  203.10808 13.0 13
  210.11592 10.0 10
  212.12921 6.0 6
  213.10155 98.0 98
  214.10529 13.0 13
  215.11623 11.0 11
  225.10056 11.0 11
  237.10248 44.0 44
  238.10168 5.0 5
  238.11552 10.0 10
  239.11815 136.0 136
  240.11644 15.0 15
  240.12665 15.0 15
  241.13469 60.0 60
  242.13356 12.0 12
  251.1158 9.0 9
  253.09856 11.0 11
  253.13115 14.0 14
  265.09155 25.0 25
  265.10437 32.0 32
  265.13025 41.0 41
  265.1463 10.0 10
  266.1051 9.0 9
  266.13846 14.0 14
  267.1207 5.0 5
  267.15039 291.0 291
  268.15335 62.0 62
  269.09399 5.0 5
  279.11462 9.0 9
  281.09131 16.0 16
  281.16449 7.0 7
  283.10715 13.0 13
  291.14468 9.0 9
  293.11902 5.0 5
  293.13052 15.0 15
  295.11108 8.0 8
  307.14124 19.0 19
  307.15369 7.0 7
  308.15305 6.0 6
  309.16132 32.0 32
  310.16241 7.0 7
  319.14355 8.0 8
  323.14285 14.0 14
  325.15613 90.0 90
  326.15213 13.0 13
  326.16397 10.0 10
  337.15546 157.0 157
  338.15958 53.0 53
  339.15518 8.0 8
  339.17899 6.0 6
  341.17026 6.0 6
  341.18878 13.0 13
  369.18048 183.0 183
//