ACCESSION: MSBNK-RIKEN-PR304571
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$SPLASH: splash10-0002-0931000000-081ff94a89641c7b9f3b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  122.06068 91.0 91
  159.03723 40.0 40
  160.03889 28.0 28
  167.06549 25.0 25
  168.06416 24.0 24
  168.07236 35.0 35
  170.05801 234.0 234
  171.06358 36.0 36
  173.04645 36.0 36
  182.03508 23.0 23
  182.04338 40.0 40
  182.05261 68.0 68
  183.05753 95.0 95
  184.05775 26.0 26
  195.04251 54.0 54
  195.0531 90.0 90
  196.06474 1000.0 999
  197.0219 22.0 22
  197.04553 24.0 24
  197.06903 154.0 154
  197.07776 35.0 35
  198.03027 25.0 25
  198.04404 60.0 60
  198.05348 23.0 23
  199.06013 114.0 114
  209.0761 50.0 50
  210.05293 24.0 24
  210.07469 36.0 36
  210.09581 28.0 28
  213.07275 32.0 32
  220.07477 26.0 26
  225.07233 30.0 30
  232.0746 41.0 41
  233.0703 54.0 54
  235.09207 24.0 24
  247.07645 38.0 38
  247.08957 25.0 25
  248.08624 32.0 32
  249.10275 30.0 30
  250.11325 65.0 65
  262.11575 34.0 34
  263.10825 29.0 29
  263.12146 24.0 24
  277.12296 93.0 93
  278.13589 107.0 107
  279.13757 26.0 26
  289.12869 29.0 29
  291.10687 36.0 36
  305.14685 29.0 29
  306.13663 251.0 251
  306.14941 69.0 69
  307.12479 30.0 30
  307.13959 30.0 30
  307.15491 22.0 22
  308.13931 22.0 22
  321.15869 25.0 25
//