ACCESSION: MSBNK-RIKEN-PR300139
RECORD_TITLE: Hydroxygardnutine; 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$NAME: Hydroxygardnutine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C₂₀H₂₂N₂O₃
CH$EXACT_MASS: 338.407
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2C[C@@H]3[C@@H]4CO[C@H]1[C@@H]4N2C\C3=C\CO
CH$IUPAC: InChI=1S/C20H22N2O3/c1-24-11-2-3-12-15(6-11)21-18-16-7-13-10(4-5-23)8-22(16)19-14(13)9-25-20(19)17(12)18/h2-4,6,13-14,16,19-21,23H,5,7-9H2,1H3/b10-4-/t13-,14-,16-,19+,20+/m0/s1
CH$LINK: INCHIKEY OUONWRIEOZGMSQ-NUUNSNFRSA-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 3.602583
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 339.170319

PK$SPLASH: splash10-000i-0219000000-eeeb1ca28025084776a0
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  93.0676 7.0 7
  103.05276 12.0 12
  106.06458 24.0 24
  109.06383 7.0 7
  110.0616 6.0 6
  110.09464 6.0 6
  120.08007 62.0 62
  121.08217 8.0 8
  124.07777 5.0 5
  136.07173 23.0 23
  136.07883 24.0 24
  138.08946 53.0 53
  148.07704 8.0 8
  158.06018 37.0 37
  159.06589 7.0 7
  160.07288 10.0 10
  160.07936 9.0 9
  164.1082 8.0 8
  166.08574 8.0 8
  173.08315 71.0 71
  174.07748 8.0 8
  174.09062 24.0 24
  175.0934 6.0 6
  186.09016 23.0 23
  188.06732 9.0 9
  188.10776 16.0 16
  200.05838 6.0 6
  202.08768 25.0 25
  212.10529 14.0 14
  224.10751 26.0 26
  235.10544 5.0 5
  236.10835 6.0 6
  237.11453 6.0 6
  238.12341 6.0 6
  249.11157 6.0 6
  250.11795 7.0 7
  251.11996 9.0 9
  252.10219 16.0 16
  263.11819 14.0 14
  265.13611 6.0 6
  277.13434 13.0 13
  278.14035 16.0 16
  279.11426 10.0 10
  292.13242 6.0 6
  293.13013 16.0 16
  294.11804 5.0 5
  294.13724 32.0 32
  308.15643 5.0 5
  309.15912 326.0 326
  310.16269 83.0 83
  311.16855 8.0 8
  321.15207 11.0 11
  322.14044 11.0 11
  323.15482 7.0 7
  339.13101 6.0 6
  339.16974 1000.0 999
  339.22385 20.0 20
//