ACCESSION: MSBNK-RIKEN-PR300271
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$SPLASH: splash10-03di-0944000000-3777dbba64a79dfbcfee
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  80.04845 9.0 9
  108.07967 47.0 47
  110.09672 7.0 7
  115.05353 7.0 7
  118.06396 19.0 19
  124.03958 34.0 34
  130.06477 16.0 16
  132.04417 29.0 29
  132.08035 105.0 105
  133.08557 13.0 13
  139.03926 15.0 15
  142.06352 90.0 90
  143.06934 12.0 12
  144.07678 9.0 9
  150.09073 10.0 10
  158.05928 82.0 82
  159.06602 15.0 15
  160.04631 6.0 6
  160.07477 1000.0 999
  160.11053 24.0 24
  161.07831 126.0 126
  162.08171 10.0 10
  167.06464 5.0 5
  167.07214 9.0 9
  168.08649 5.0 5
  172.07416 15.0 15
  178.08691 92.0 92
  179.0871 12.0 12
  184.07237 6.0 6
  186.08498 8.0 8
  186.09424 9.0 9
  187.0865 59.0 59
  188.08414 7.0 7
  199.08713 12.0 12
  201.10162 181.0 181
  202.10277 18.0 18
  202.11176 15.0 15
  210.11232 18.0 18
  213.10231 233.0 233
  214.10435 42.0 42
  215.11656 24.0 24
  216.11935 6.0 6
  237.09351 11.0 11
  237.10582 13.0 13
  238.11002 9.0 9
  239.10252 6.0 6
  239.11847 65.0 65
  240.12305 14.0 14
  241.13406 22.0 22
  265.07629 6.0 6
  265.09827 133.0 133
  265.12149 13.0 13
  265.13617 26.0 26
  266.10217 31.0 31
  266.13 6.0 6
  267.1485 63.0 63
  268.15079 9.0 9
  281.09375 5.0 5
  281.16156 7.0 7
  283.10001 5.0 5
  283.11371 6.0 6
  291.14676 11.0 11
  293.12787 20.0 20
  293.13828 6.0 6
  309.15921 49.0 49
  310.16043 10.0 10
  319.14578 11.0 11
  325.15573 20.0 20
  337.11258 8.0 8
  337.15387 459.0 459
  338.15863 116.0 116
  339.16315 24.0 24
  369.1409 10.0 10
  369.17911 238.0 238
//