ACCESSION: MSBNK-RIKEN-PR300296
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$SPLASH: splash10-02ai-0900000000-f6b69770014d276b20e9
PK$NUM_PEAK: 183
PK$PEAK: m/z int. rel.int.
  68.05058 8.0 8
  70.06731 15.0 15
  77.0366 15.0 15
  78.03387 11.0 11
  79.05375 24.0 24
  80.04436 6.0 6
  80.0485 13.0 13
  80.05283 5.0 5
  81.06831 10.0 10
  82.06516 6.0 6
  83.00998 10.0 10
  83.04831 5.0 5
  91.05412 51.0 51
  92.05818 19.0 19
  93.058 7.0 7
  94.06601 10.0 10
  95.04616 8.0 8
  103.05013 9.0 9
  103.05791 14.0 14
  103.54271 5.0 5
  104.04785 49.0 49
  104.0563 8.0 8
  105.06825 56.0 56
  105.07469 11.0 11
  106.05679 12.0 12
  106.06685 13.0 13
  108.04114 7.0 7
  108.05105 6.0 6
  108.06339 7.0 7
  108.08088 94.0 94
  109.04996 8.0 8
  109.06516 6.0 6
  110.09409 18.0 18
  115.01672 6.0 6
  115.05388 543.0 542
  116.05229 146.0 146
  117.04549 22.0 22
  117.05703 404.0 404
  118.06396 278.0 278
  119.06035 9.0 9
  119.0705 20.0 20
  121.09315 7.0 7
  122.02201 25.0 25
  122.06441 6.0 6
  124.03795 69.0 69
  124.07524 5.0 5
  127.05339 19.0 19
  128.04811 39.0 39
  129.05331 6.0 6
  129.0705 5.0 5
  130.06442 353.0 353
  131.06668 49.0 49
  131.07379 18.0 18
  131.08321 7.0 7
  132.02699 9.0 9
  132.04393 557.0 556
  132.07997 1000.0 999
  133.04494 54.0 54
  133.06081 5.0 5
  133.08563 119.0 119
  134.06036 12.0 12
  135.04089 6.0 6
  135.04752 11.0 11
  139.04121 14.0 14
  140.04807 118.0 118
  141.05551 42.0 42
  142.02031 8.0 8
  142.03737 9.0 9
  142.06419 893.0 892
  143.06654 85.0 85
  143.07643 42.0 42
  144.04141 17.0 17
  144.08252 109.0 109
  145.05336 27.0 27
  145.06313 6.0 6
  145.08644 15.0 15
  146.05861 26.0 26
  147.05583 9.0 9
  150.08797 7.0 7
  153.05536 20.0 20
  154.06494 61.0 61
  155.07706 7.0 7
  156.07777 20.0 20
  157.04933 11.0 11
  157.0849 21.0 21
  158.04753 13.0 13
  158.0605 155.0 155
  158.08408 7.0 7
  158.09306 12.0 12
  158.10027 13.0 13
  159.06337 37.0 37
  159.07022 20.0 20
  159.08849 8.0 8
  159.09933 19.0 19
  160.04758 10.0 10
  160.0753 898.0 897
  161.07729 153.0 153
  162.08727 9.0 9
  166.05829 9.0 9
  166.06865 9.0 9
  167.04573 5.0 5
  167.06047 34.0 34
  167.07028 36.0 36
  168.08063 50.0 50
  169.07355 16.0 16
  169.08405 8.0 8
  169.09274 8.0 8
  170.09233 15.0 15
  171.09276 9.0 9
  172.06703 6.0 6
  172.07959 20.0 20
  173.07768 34.0 34
  173.10657 34.0 34
  174.09415 7.0 7
  178.06203 13.0 13
  178.07466 9.0 9
  178.08107 19.0 19
  179.08231 9.0 9
  180.07094 8.0 8
  181.08647 9.0 9
  182.06403 6.0 6
  182.08556 10.0 10
  184.0676 24.0 24
  184.07916 15.0 15
  185.07707 27.0 27
  185.10757 28.0 28
  186.0762 15.0 15
  186.09317 15.0 15
  187.07588 9.0 9
  187.08772 32.0 32
  188.09236 11.0 11
  191.64485 6.0 6
  192.08049 6.0 6
  193.07379 13.0 13
  193.08977 8.0 8
  195.07239 7.0 7
  195.08755 17.0 17
  197.07307 5.0 5
  198.07312 6.0 6
  198.08937 5.0 5
  199.0854 28.0 28
  200.08952 8.0 8
  201.08395 5.0 5
  201.10081 84.0 84
  202.10764 12.0 12
  206.0946 7.0 7
  207.08904 8.0 8
  208.07951 12.0 12
  208.09343 8.0 8
  209.06041 6.0 6
  209.07423 29.0 29
  209.11308 8.0 8
  210.08308 7.0 7
  213.103 59.0 59
  214.11285 7.0 7
  218.08333 7.0 7
  218.11992 5.0 5
  219.08995 10.0 10
  220.06285 8.0 8
  220.07951 20.0 20
  221.08533 10.0 10
  222.09514 14.0 14
  223.07503 5.0 5
  224.07635 10.0 10
  225.10135 11.0 11
  234.08856 6.0 6
  235.08418 11.0 11
  237.07593 8.0 8
  237.10167 47.0 47
  237.12247 6.0 6
  238.10016 6.0 6
  238.11215 6.0 6
  239.10573 5.0 5
  239.11963 9.0 9
  248.08832 6.0 6
  248.0983 5.0 5
  251.1268 11.0 11
  252.09694 5.0 5
  253.1002 7.0 7
  265.09592 71.0 71
  265.12891 18.0 18
  266.10895 5.0 5
  369.1864 17.0 17
//