ACCESSION: MSBNK-RIKEN-PR300339
RECORD_TITLE: Formosanine; 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$NAME: Formosanine
CH$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-/m1/s1
CH$LINK: INCHIKEY JMIAZDVHNCCPDM-XJKYNJMSSA-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 4.330417
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$SPLASH: splash10-00lu-0900000000-9db2a82d11593e4b7d0f
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  67.05062 7.0 7
  77.03661 33.0 33
  78.03268 12.0 12
  80.0466 15.0 15
  81.06895 6.0 6
  82.07308 5.0 5
  83.00777 5.0 5
  83.01353 39.0 39
  89.03627 14.0 14
  90.04291 11.0 11
  91.05269 59.0 59
  93.05438 9.0 9
  93.06097 7.0 7
  93.06998 7.0 7
  94.06622 5.0 5
  95.0906 6.0 6
  96.08218 10.0 10
  97.0685 13.0 13
  103.05379 5.0 5
  104.04623 35.0 35
  104.05282 33.0 33
  105.06874 90.0 90
  107.03854 6.0 6
  108.04045 6.0 6
  108.0799 108.0 108
  109.06724 8.0 8
  109.08538 8.0 8
  110.09464 8.0 8
  115.01748 7.0 7
  115.05393 612.0 611
  116.03114 5.0 5
  116.05014 139.0 139
  116.06441 8.0 8
  117.03163 7.0 7
  117.04097 7.0 7
  117.05704 624.0 623
  118.06416 297.0 297
  119.06951 41.0 41
  120.045 8.0 8
  121.06599 6.0 6
  122.0225 31.0 31
  122.05882 12.0 12
  122.10031 7.0 7
  124.03886 145.0 145
  125.0415 14.0 14
  130.06393 195.0 195
  131.06 7.0 7
  131.06979 35.0 35
  132.01305 8.0 8
  132.04401 730.0 729
  132.06429 17.0 17
  132.08028 1000.0 999
  133.03818 16.0 16
  133.04819 67.0 67
  133.07043 20.0 20
  133.08412 139.0 139
  134.08905 11.0 11
  140.03023 6.0 6
  140.04834 140.0 140
  141.04471 10.0 10
  141.05307 9.0 9
  142.0643 941.0 940
  143.05637 19.0 19
  143.06775 112.0 112
  144.04286 9.0 9
  144.06744 14.0 14
  144.08154 16.0 16
  145.05299 29.0 29
  145.06438 7.0 7
  145.96686 6.0 6
  146.05836 6.0 6
  149.08191 7.0 7
  150.0925 18.0 18
  154.06317 7.0 7
  158.0546 14.0 14
  158.06258 55.0 55
  158.08351 5.0 5
  159.06075 20.0 20
  159.07283 7.0 7
  159.09274 12.0 12
  159.10419 7.0 7
  160.0751 862.0 861
  161.07016 21.0 21
  161.07967 113.0 113
  168.07613 5.0 5
  172.07837 6.0 6
  172.09937 6.0 6
  173.07065 7.0 7
  173.10678 16.0 16
  173.11322 10.0 10
  178.08679 34.0 34
  179.08864 5.0 5
  180.08073 9.0 9
  181.07574 7.0 7
  182.08105 5.0 5
  183.09294 6.0 6
  185.07239 12.0 12
  185.10905 6.0 6
  186.0733 6.0 6
  186.08359 7.0 7
  187.08156 9.0 9
  187.0923 20.0 20
  199.0863 38.0 38
  201.09824 66.0 66
  201.10762 28.0 28
  202.10384 8.0 8
  223.09758 7.0 7
  225.0674 6.0 6
  265.11356 5.0 5
//