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
  131.04987 58.0 58
  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
  141.05647 15.0 15
  142.04167 9.0 9
  142.07008 6.0 6
  143.05402 6.0 6
  143.07152 10.0 10
  144.04277 17.0 17
  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
  170.03465 19.0 19
  170.04501 15.0 15
  170.05931 82.0 82
  171.04344 9.0 9
  171.06186 13.0 13
  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
//