ACCESSION: MSBNK-RIKEN-PR300419
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$SPLASH: splash10-001i-0900000000-152920f5a9f089866f1a
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  65.04059 7.0 7
  67.05653 8.0 8
  68.04987 7.0 7
  68.06207 5.0 5
  70.06625 6.0 6
  77.04107 25.0 25
  79.04851 11.0 11
  79.05659 12.0 12
  80.04961 45.0 45
  81.07191 27.0 27
  82.06544 12.0 12
  91.05319 40.0 40
  92.04788 6.0 6
  93.05679 15.0 15
  93.07002 9.0 9
  94.06627 13.0 13
  95.0486 19.0 19
  103.05631 36.0 36
  104.04212 5.0 5
  104.05273 14.0 14
  104.06094 7.0 7
  105.07101 23.0 23
  106.06631 19.0 19
  107.0714 21.0 21
  107.0809 6.0 6
  108.07698 26.0 26
  108.08281 51.0 51
  109.04912 5.0 5
  109.08276 9.0 9
  110.09773 30.0 30
  115.0547 231.0 231
  116.04997 44.0 44
  116.05854 36.0 36
  117.04673 11.0 11
  117.05802 221.0 221
  118.06569 125.0 125
  119.0663 7.0 7
  119.07214 11.0 11
  120.04537 43.0 43
  120.08061 14.0 14
  121.06662 5.0 5
  121.08871 20.0 20
  122.09652 17.0 17
  122.10368 5.0 5
  124.04263 15.0 15
  127.05238 12.0 12
  127.05927 6.0 6
  128.05052 54.0 54
  129.06956 8.0 8
  130.06554 1000.0 999
  131.05418 6.0 6
  131.06436 34.0 34
  131.07179 100.0 100
  132.04482 284.0 284
  132.08083 468.0 468
  133.04453 7.0 7
  133.05318 12.0 12
  133.08141 45.0 45
  134.06108 6.0 6
  134.07941 8.0 8
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  142.06573 408.0 408
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  144.06227 5.0 5
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  155.07475 9.0 9
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  158.06151 352.0 352
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  173.10721 140.0 140
  174.10655 11.0 11
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  178.06363 9.0 9
  180.07437 23.0 23
  181.07619 57.0 57
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  184.06673 19.0 19
  184.07991 14.0 14
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  184.10503 9.0 9
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  185.07347 70.0 70
  185.10585 6.0 6
  186.07829 89.0 89
  187.08632 52.0 52
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  369.19034 13.0 13
//