ACCESSION: MSBNK-RIKEN-PR300726
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$SPLASH: splash10-00kr-0950000000-4bb0eaf23a907a0d8537
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  103.05313 8.0 8
  104.05228 5.0 5
  107.04965 7.0 7
  114.04971 6.0 6
  115.0528 16.0 16
  116.04476 8.0 8
  116.05251 17.0 17
  116.0621 8.0 8
  117.06134 7.0 7
  118.04263 14.0 14
  120.04723 13.0 13
  128.05006 58.0 58
  129.0542 16.0 16
  129.06554 7.0 7
  130.06535 114.0 114
  131.04988 70.0 70
  131.06155 14.0 14
  131.07327 60.0 60
  132.05513 19.0 19
  132.06447 5.0 5
  132.07564 6.0 6
  133.0554 17.0 17
  135.04475 7.0 7
  140.05022 18.0 18
  141.05586 11.0 11
  142.03952 11.0 11
  142.04852 6.0 6
  142.06685 7.0 7
  143.07384 8.0 8
  144.04016 5.0 5
  144.05014 12.0 12
  144.05956 7.0 7
  146.02008 13.0 13
  148.08417 5.0 5
  156.04382 9.0 9
  157.05325 9.0 9
  158.06017 200.0 200
  159.04379 59.0 59
  159.054 32.0 32
  159.06784 115.0 115
  160.04845 14.0 14
  160.05954 9.0 9
  160.07204 11.0 11
  168.03816 6.0 6
  168.04771 24.0 24
  169.05287 15.0 15
  170.0314 11.0 11
  170.0401 22.0 22
  170.06009 104.0 104
  171.04068 12.0 12
  171.05611 12.0 12
  171.06494 11.0 11
  172.03902 185.0 185
  173.03789 10.0 10
  173.04686 13.0 13
  184.04147 8.0 8
  185.04813 148.0 148
  186.05495 749.0 748
  186.07362 6.0 6
  187.03415 6.0 6
  187.06248 713.0 712
  188.06487 73.0 73
  188.07161 34.0 34
  189.0704 6.0 6
  198.05208 36.0 36
  198.06258 22.0 22
  200.03476 18.0 18
  202.08911 8.0 8
  212.02417 11.0 11
  212.03653 58.0 58
  213.03836 13.0 13
  214.05084 492.0 492
  215.02303 13.0 13
  215.05818 1000.0 999
  216.06126 160.0 160
  217.06459 16.0 16
  217.07323 5.0 5
  230.08176 82.0 82
//