ACCESSION: MSBNK-RIKEN-PR304541
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$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C2CC3C4COC1C4N2CC3=CCO
CH$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
CH$LINK: INCHIKEY OUONWRIEOZGMSQ-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.605183
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 383.16124545183

PK$SPLASH: splash10-00dj-0439000000-4b55823c46a8ee3fd89d
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  120.04081 30.0 30
  120.05004 43.0 43
  134.02299 39.0 39
  182.05344 29.0 29
  186.08441 51.0 51
  194.05412 41.0 41
  196.06213 146.0 146
  196.07648 26.0 26
  197.06581 187.0 187
  197.0753 121.0 121
  198.05769 57.0 57
  199.06218 138.0 138
  215.09651 43.0 43
  223.08888 39.0 39
  232.05188 36.0 36
  238.1033 27.0 27
  247.10129 41.0 41
  248.09378 41.0 41
  248.10818 33.0 33
  249.10017 27.0 27
  251.11861 39.0 39
  263.11462 50.0 50
  264.11627 33.0 33
  264.12692 27.0 27
  265.10327 29.0 29
  266.11096 37.0 37
  275.12076 57.0 57
  278.10577 39.0 39
  286.10144 44.0 44
  292.11026 29.0 29
  294.13455 100.0 100
  305.12628 30.0 30
  308.15063 39.0 39
  308.41998 31.0 31
  320.10425 34.0 34
  322.12939 1000.0 999
  323.13474 137.0 137
  324.13754 31.0 31
  337.1431 255.0 255
  337.16577 81.0 81
  337.17676 36.0 36
  338.15662 26.0 26
  339.15814 31.0 31
  339.26376 27.0 27
//