ACCESSION: MSBNK-RIKEN-PR300291
RECORD_TITLE: Pteropodine; 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$NAME: Pteropodine
CH$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-QLMFUGSGSA-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 4.235034
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$SPLASH: splash10-03di-0944000000-b9a378bf8c9b7ec3b8ae
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  108.08099 45.0 45
  109.08922 5.0 5
  110.09496 12.0 12
  115.05616 5.0 5
  117.05881 6.0 6
  118.06374 18.0 18
  124.03808 28.0 28
  130.06432 10.0 10
  132.04422 25.0 25
  132.0687 6.0 6
  132.08104 82.0 82
  133.08139 7.0 7
  133.08998 7.0 7
  139.03813 24.0 24
  142.06512 80.0 80
  143.06734 13.0 13
  144.0815 12.0 12
  150.09164 11.0 11
  158.06075 86.0 86
  159.06667 14.0 14
  160.07549 1000.0 999
  160.1115 25.0 25
  161.07916 109.0 109
  162.08005 9.0 9
  167.06914 13.0 13
  169.08447 6.0 6
  172.07484 15.0 15
  173.07829 5.0 5
  178.08667 86.0 86
  179.09154 9.0 9
  186.09212 23.0 23
  187.08713 53.0 53
  188.08543 5.0 5
  192.10233 7.0 7
  199.08057 6.0 6
  199.09221 5.0 5
  201.10255 181.0 181
  202.1088 25.0 25
  210.11127 18.0 18
  213.07428 6.0 6
  213.10266 217.0 217
  214.10536 41.0 41
  215.11769 20.0 20
  237.1017 30.0 30
  239.11789 64.0 64
  240.11774 15.0 15
  241.13234 25.0 25
  253.13136 7.0 7
  265.09897 126.0 126
  265.1362 31.0 31
  266.0994 27.0 27
  266.1312 7.0 7
  266.14142 9.0 9
  267.14868 58.0 58
  268.14948 12.0 12
  281.0929 11.0 11
  281.16757 6.0 6
  283.11063 8.0 8
  291.14423 9.0 9
  291.15863 9.0 9
  293.12158 6.0 6
  293.13046 16.0 16
  307.14853 5.0 5
  309.15921 45.0 45
  310.16757 11.0 11
  319.14536 13.0 13
  325.15475 23.0 23
  337.10593 5.0 5
  337.15527 426.0 426
  338.15875 103.0 103
  339.15891 14.0 14
  369.18201 228.0 228
//