ACCESSION: MSBNK-RIKEN-PR300032
RECORD_TITLE: Isoformosanine; 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$NAME: Isoformosanine
CH$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-DQDWJNSRSA-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 4.424
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$SPLASH: splash10-03di-0911000000-7a7e0c17e493b4157004
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  108.07961 10.0 10
  108.08507 6.0 6
  109.05568 6.0 6
  115.05421 9.0 9
  117.05609 6.0 6
  118.0646 28.0 28
  124.03953 100.0 100
  130.06546 18.0 18
  132.04469 42.0 42
  132.08121 114.0 114
  133.04507 6.0 6
  133.08449 14.0 14
  137.04622 10.0 10
  138.0555 12.0 12
  139.03873 30.0 30
  140.04103 6.0 6
  142.06577 98.0 98
  143.06898 12.0 12
  150.09189 17.0 17
  158.06021 62.0 62
  159.05943 7.0 7
  159.06772 27.0 27
  160.07567 1000.0 999
  160.11221 23.0 23
  161.07918 109.0 109
  162.08173 11.0 11
  172.07892 8.0 8
  173.07338 7.0 7
  178.08606 130.0 130
  179.08714 12.0 12
  179.09462 8.0 8
  185.07039 11.0 11
  187.08714 271.0 271
  188.089 36.0 36
  199.08649 8.0 8
  201.10239 118.0 118
  202.10649 20.0 20
  210.11258 24.0 24
  213.10551 11.0 11
  214.12567 5.0 5
  241.13423 45.0 45
  265.10007 41.0 41
  266.10397 6.0 6
  267.1506 31.0 31
  268.15201 5.0 5
  279.07645 8.0 8
  281.09354 71.0 71
  281.16803 5.0 5
  282.0965 20.0 20
  283.10849 36.0 36
  284.11374 7.0 7
  295.10934 12.0 12
  297.11487 6.0 6
  309.16187 53.0 53
  310.16718 12.0 12
  337.15701 58.0 58
  338.15701 19.0 19
  369.14478 7.0 7
  369.18231 295.0 295
//