ACCESSION: MSBNK-RIKEN-PR300745
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$SPLASH: splash10-00kr-0950000000-df5a160b89678ecc5aec
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  90.04381 5.0 5
  102.04853 7.0 7
  103.05602 10.0 10
  104.06047 11.0 11
  107.04907 12.0 12
  115.05492 10.0 10
  116.05105 14.0 14
  116.0608 9.0 9
  118.03965 7.0 7
  118.04584 6.0 6
  120.04324 16.0 16
  128.05049 38.0 38
  129.05013 8.0 8
  129.0575 10.0 10
  130.06612 122.0 122
  131.04988 72.0 72
  131.07263 66.0 66
  132.05659 21.0 21
  133.05203 29.0 29
  135.04189 8.0 8
  140.05141 11.0 11
  141.05569 9.0 9
  141.06273 6.0 6
  142.04024 17.0 17
  142.06828 6.0 6
  143.04552 7.0 7
  143.05331 9.0 9
  143.07144 6.0 6
  144.0448 17.0 17
  144.0589 6.0 6
  145.05333 6.0 6
  146.02663 6.0 6
  148.0773 10.0 10
  156.04503 17.0 17
  157.05783 5.0 5
  158.06079 203.0 203
  159.04414 59.0 59
  159.06848 155.0 155
  160.04068 10.0 10
  160.04865 19.0 19
  160.05867 12.0 12
  160.07315 8.0 8
  161.04913 9.0 9
  168.03938 7.0 7
  168.04538 16.0 16
  169.05144 16.0 16
  170.02832 8.0 8
  170.03676 26.0 26
  170.06064 89.0 89
  171.04352 13.0 13
  171.06708 6.0 6
  172.03975 188.0 188
  173.04361 15.0 15
  185.04797 156.0 156
  186.05573 679.0 678
  187.06297 636.0 635
  188.0442 8.0 8
  188.06662 102.0 102
  189.06389 5.0 5
  197.04744 12.0 12
  198.0574 64.0 64
  199.058 9.0 9
  200.03482 21.0 21
  212.03502 78.0 78
  213.03802 11.0 11
  214.05089 501.0 500
  215.02229 10.0 10
  215.05798 1000.0 999
  215.09834 5.0 5
  216.06169 123.0 123
  217.06456 20.0 20
  230.08282 75.0 75
//