ACCESSION: MSBNK-RIKEN-PR300750
RECORD_TITLE: Iso-gamma-fagarine; 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$NAME: Iso-gamma-fagarine
CH$COMPOUND_CLASS: Furanoquinolines
CH$FORMULA: C₁₃H₁₁NO₃
CH$EXACT_MASS: 229.235
CH$SMILES: COC1=CC=CC2=C1N(C)C1=C(C=CO1)C2=O
CH$IUPAC: InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3
CH$LINK: INCHIKEY VNBUMBNLPGLBML-UHFFFAOYSA-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 5.589417
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 230.0811697

PK$SPLASH: splash10-001i-0900000000-0b2992f104887b50da37
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  53.03977 13.0 13
  63.02206 12.0 12
  65.03897 20.0 20
  66.14268 10.0 10
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  77.03567 63.0 63
  77.04105 43.0 43
  78.03442 19.0 19
  78.05151 30.0 30
  79.0386 12.0 12
  79.05285 50.0 50
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  80.68748 16.0 16
  84.72574 12.0 12
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  89.03851 340.0 340
  89.04832 17.0 17
  90.02815 12.0 12
  90.04533 32.0 32
  90.0577 19.0 19
  91.04636 25.0 25
  91.05788 12.0 12
  92.02914 24.0 24
  92.04697 20.0 20
  93.03444 52.0 52
  93.0666 22.0 22
  95.01098 18.0 18
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  103.03959 32.0 32
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  113.0384 95.0 95
  114.03005 12.0 12
  114.04707 51.0 51
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//