ACCESSION: MSBNK-RIKEN-PR300374
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$SPLASH: splash10-03di-0911000000-d9128eee26157d211759
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  108.08025 27.0 27
  115.05485 9.0 9
  118.06512 17.0 17
  124.03909 39.0 39
  132.04146 26.0 26
  132.08006 95.0 95
  133.08743 8.0 8
  142.06459 96.0 96
  143.07115 8.0 8
  150.08731 10.0 10
  150.09485 8.0 8
  158.06125 45.0 45
  160.07513 1000.0 999
  160.11133 29.0 29
  161.0782 127.0 127
  162.08405 8.0 8
  178.08624 184.0 184
  179.08868 22.0 22
  187.08589 24.0 24
  201.10176 186.0 186
  202.10475 35.0 35
  210.10332 11.0 11
  210.11389 32.0 32
  213.09886 15.0 15
  241.13222 10.0 10
  265.09106 6.0 6
  267.14346 15.0 15
  267.15472 10.0 10
  281.17358 7.0 7
  291.15012 9.0 9
  291.16571 6.0 6
  309.15878 93.0 93
  310.16101 18.0 18
  337.15457 93.0 93
  337.16696 26.0 26
  338.15411 22.0 22
  367.16473 8.0 8
  369.18106 58.0 58
//