ACCESSION: MSBNK-RIKEN-PR300251
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$SPLASH: splash10-03di-0944000000-31dd8deb55dca67f08d8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  80.0505 9.0 9
  108.08063 34.0 34
  110.09666 12.0 12
  115.05531 13.0 13
  118.06625 16.0 16
  122.09756 7.0 7
  124.03934 24.0 24
  130.06584 13.0 13
  132.04204 22.0 22
  132.08095 107.0 107
  133.08412 10.0 10
  139.03947 14.0 14
  142.06549 82.0 82
  143.06914 11.0 11
  144.08099 10.0 10
  150.09245 9.0 9
  158.05576 25.0 25
  158.0618 61.0 61
  159.06665 16.0 16
  160.07539 1000.0 999
  160.11179 24.0 24
  161.07829 123.0 123
  162.08011 5.0 5
  167.06992 13.0 13
  168.07372 6.0 6
  172.07669 15.0 15
  178.08653 84.0 84
  185.07011 6.0 6
  186.09186 15.0 15
  187.08665 55.0 55
  199.08768 10.0 10
  201.10248 178.0 178
  202.10558 22.0 22
  210.11386 21.0 21
  213.10258 234.0 234
  214.10677 38.0 38
  215.11998 26.0 26
  237.10268 22.0 22
  239.11838 62.0 62
  240.12042 10.0 10
  241.13211 23.0 23
  265.07547 7.0 7
  265.09799 130.0 130
  265.13504 35.0 35
  266.10202 27.0 27
  266.14102 5.0 5
  267.14786 45.0 45
  268.1561 9.0 9
  269.09613 6.0 6
  281.09229 13.0 13
  281.17056 6.0 6
  283.11127 8.0 8
  291.15265 14.0 14
  293.12149 10.0 10
  293.13281 17.0 17
  309.16034 50.0 50
  310.16193 13.0 13
  319.14438 18.0 18
  325.15549 20.0 20
  326.15814 8.0 8
  337.15518 465.0 465
  338.15851 112.0 112
  339.14902 5.0 5
  339.16187 8.0 8
  339.17551 6.0 6
  369.18112 223.0 223
//