ACCESSION: MSBNK-RIKEN-PR304587
RECORD_TITLE: Gardnutine; 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$NAME: Gardnutine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C₂₀H₂₂N₂O₂
CH$EXACT_MASS: 322.408
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C2CC3C4COC1C4N2CC3=CC
CH$IUPAC: InChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3
CH$LINK: INCHIKEY XJTWLFBHBFSVRS-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 4.428817
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 321.16085154783

PK$SPLASH: splash10-0002-0942000000-a7dc033bca45ea3f9ebb
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  117.06409 32.0 32
  168.07195 57.0 57
  171.05923 35.0 35
  171.06737 30.0 30
  181.05119 26.0 26
  182.04893 88.0 88
  183.04643 22.0 22
  183.05551 47.0 47
  195.06487 131.0 131
  196.06364 1000.0 999
  197.05956 46.0 46
  197.07036 123.0 123
  197.07683 45.0 45
  198.05573 51.0 51
  199.05803 22.0 22
  209.07249 25.0 25
  211.08752 26.0 26
  219.08784 47.0 47
  221.06343 27.0 27
  222.08461 25.0 25
  224.0603 73.0 73
  225.05841 35.0 35
  247.09496 32.0 32
  248.09796 25.0 25
  249.10861 45.0 45
  251.11205 25.0 25
  261.09512 31.0 31
  261.10803 41.0 41
  262.07776 33.0 33
  262.1152 57.0 57
  263.11179 58.0 58
  263.14175 22.0 22
  276.09396 110.0 110
  277.1275 54.0 54
  277.13953 56.0 56
  278.13528 28.0 28
  279.13086 31.0 31
  286.10513 35.0 35
  292.12415 32.0 32
  306.12302 141.0 141
  306.13797 188.0 188
  307.11566 28.0 28
  307.12927 51.0 51
  307.14584 27.0 27
  321.15497 31.0 31
//