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MassBank Record: MSBNK-RIKEN-PR300763

Iso-gamma-fagarine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR300763
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$SPLASH: splash10-00kr-0950000000-ed12a36097ca6168f6d2
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  103.05459 14.0 14
  107.04888 20.0 20
  114.04774 9.0 9
  115.05779 7.0 7
  116.04625 6.0 6
  116.05774 10.0 10
  118.04191 17.0 17
  120.04544 14.0 14
  128.05031 58.0 58
  129.05595 13.0 13
  130.06602 121.0 121
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  131.07178 61.0 61
  132.04951 11.0 11
  132.05679 14.0 14
  132.07733 7.0 7
  133.05312 27.0 27
  135.04694 11.0 11
  140.04776 10.0 10
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  142.04167 9.0 9
  142.07008 6.0 6
  143.05402 6.0 6
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  144.05678 10.0 10
  145.05075 13.0 13
  146.02888 9.0 9
  148.07515 6.0 6
  156.0457 21.0 21
  157.04994 11.0 11
  158.06041 195.0 195
  159.02731 6.0 6
  159.04428 71.0 71
  159.06659 155.0 155
  160.049 20.0 20
  160.06793 14.0 14
  161.0461 12.0 12
  168.04558 34.0 34
  169.05273 11.0 11
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  170.05931 82.0 82
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  172.04089 169.0 169
  173.0435 19.0 19
  184.03743 8.0 8
  185.04747 127.0 127
  186.02734 10.0 10
  186.0551 654.0 653
  187.06216 655.0 654
  188.06552 79.0 79
  189.06989 11.0 11
  197.047 12.0 12
  198.05585 48.0 48
  199.06212 9.0 9
  200.0363 14.0 14
  212.03511 79.0 79
  214.05083 517.0 516
  215.00905 7.0 7
  215.05782 1000.0 999
  215.10085 8.0 8
  216.06042 126.0 126
  217.06718 12.0 12
  230.08107 66.0 66
//

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