ACCESSION: MSBNK-RIKEN-PR304555
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$SPLASH: splash10-0002-0952000000-cd58383f1310a0d2f21f
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  73.48944 25.0 25
  107.03645 30.0 30
  146.0629 25.0 25
  170.05345 57.0 57
  170.06435 29.0 29
  171.07521 39.0 39
  181.04816 67.0 67
  182.04118 74.0 74
  182.04636 43.0 43
  183.04985 52.0 52
  183.09175 23.0 23
  186.0927 24.0 24
  195.05292 170.0 170
  195.06441 29.0 29
  196.06372 1000.0 999
  197.02792 32.0 32
  197.06325 32.0 32
  197.0722 169.0 169
  198.06238 23.0 23
  198.0696 25.0 25
  209.07047 116.0 116
  210.04755 33.0 33
  211.09814 34.0 34
  212.07401 77.0 77
  225.06212 25.0 25
  232.77603 42.0 42
  233.06972 42.0 42
  235.08615 33.0 33
  246.08272 29.0 29
  248.09041 67.0 67
  249.10208 32.0 32
  250.08362 25.0 25
  251.11487 53.0 53
  261.10315 29.0 29
  262.10809 25.0 25
  263.11768 59.0 59
  264.11688 42.0 42
  275.12338 23.0 23
  277.12903 62.0 62
  277.1416 33.0 33
  278.09174 39.0 39
  278.1322 62.0 62
  278.14398 69.0 69
  279.11569 30.0 30
  288.09793 35.0 35
  288.11731 35.0 35
  289.11996 23.0 23
  290.10928 25.0 25
  306.13354 342.0 342
  306.15314 101.0 101
  307.12924 28.0 28
  307.14789 33.0 33
  308.13565 45.0 45
  321.12991 47.0 47
  321.15857 25.0 25
//