ACCESSION: MSBNK-RIKEN-PR304579
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$SPLASH: splash10-00di-0539000000-353f177ded01d3dfbfab
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  122.05708 19.0 19
  168.07681 29.0 29
  169.07968 18.0 18
  170.05893 32.0 32
  170.86896 21.0 21
  181.03596 17.0 17
  182.06065 40.0 40
  183.05141 46.0 46
  187.09592 35.0 35
  195.05037 19.0 19
  195.05904 22.0 22
  195.09755 19.0 19
  196.06181 393.0 393
  197.06601 30.0 30
  197.07286 76.0 76
  198.06984 25.0 25
  198.07591 19.0 19
  199.05521 42.0 42
  200.06412 20.0 20
  208.0815 18.0 18
  211.08347 20.0 20
  211.09167 20.0 20
  211.79111 20.0 20
  212.09151 26.0 26
  213.10764 31.0 31
  219.06346 22.0 22
  234.60741 27.0 27
  235.0918 28.0 28
  236.06104 30.0 30
  248.09308 28.0 28
  249.0956 24.0 24
  249.10518 30.0 30
  250.08688 27.0 27
  253.23611 31.0 31
  263.12347 21.0 21
  264.07758 17.0 17
  267.1897 27.0 27
  277.13437 23.0 23
  278.14474 19.0 19
  288.10989 24.0 24
  306.13394 343.0 343
  307.1275 41.0 41
  307.16055 21.0 21
  321.1257 31.0 31
  321.16003 1000.0 999
//