ACCESSION: MSBNK-RIKEN-PR300354
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$SPLASH: splash10-03di-0911000000-fc79bedce762c6572f22
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  108.08121 27.0 27
  117.0609 5.0 5
  118.06202 12.0 12
  124.03896 36.0 36
  130.06631 6.0 6
  132.04341 23.0 23
  132.08022 90.0 90
  133.08284 11.0 11
  142.06448 102.0 102
  143.06795 11.0 11
  150.09088 20.0 20
  158.06059 49.0 49
  160.07564 1000.0 999
  160.11194 30.0 30
  161.07941 116.0 116
  162.08182 8.0 8
  178.08556 164.0 164
  179.08894 24.0 24
  187.08728 27.0 27
  199.08717 13.0 13
  201.10226 181.0 181
  202.10605 24.0 24
  210.11174 43.0 43
  211.11441 5.0 5
  213.09641 9.0 9
  213.10471 12.0 12
  239.1171 6.0 6
  241.13443 16.0 16
  265.13712 5.0 5
  267.14746 18.0 18
  268.15308 5.0 5
  269.09427 5.0 5
  281.09131 7.0 7
  281.1741 6.0 6
  291.15024 10.0 10
  309.15979 92.0 92
  310.15573 9.0 9
  310.16901 15.0 15
  337.15454 111.0 111
  338.15759 32.0 32
  367.17065 9.0 9
  369.17938 63.0 63
//