ACCESSION: MSBNK-RIKEN-PR308860
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: Annotation level-1

CH$NAME: Gardnutine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₂N₂O₂
CH$EXACT_MASS: 322.408
CH$SMILES: COC1=CC=C2C(NC3=C2C2OCC4C2N2CC(=CC)C4CC32)=C1
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.43
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 321.16085

PK$SPLASH: splash10-05fr-0319000000-f86ea405c5ac3585a242
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.27604 32.0 25
  168.06676 28.0 22
  169.07195 26.0 20
  169.98778 18.0 14
  170.05603 49.0 38
  170.06277 97.0 75
  178.06593 20.0 15
  181.04672 21.0 16
  182.04915 59.0 46
  183.04819 17.0 13
  183.05545 24.0 19
  192.27318 20.0 15
  195.09483 20.0 15
  196.06418 337.0 261
  197.06761 18.0 14
  198.05952 18.0 14
  198.07549 33.0 26
  209.07582 19.0 15
  211.08929 18.0 14
  212.09578 21.0 16
  220.06517 25.0 19
  222.87215 33.0 26
  232.0489 24.0 19
  237.10686 27.0 21
  248.05945 19.0 15
  250.11615 52.0 40
  262.11182 20.0 15
  264.12271 25.0 19
  277.13242 18.0 14
  278.13239 63.0 49
  279.79724 20.0 15
  304.16705 19.0 15
  306.1268 195.0 151
  306.13757 662.0 512
  308.14627 48.0 37
  321.15939 1291.0 999
//