ACCESSION: MSBNK-RIKEN-PR304700
RECORD_TITLE: Gardnerine; 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$NAME: Gardnerine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.424
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C2CC3C(CO)C(C1)N2CC3=CC
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,14,16,18-19,21,23H,7-10H2,1-2H3
CH$LINK: INCHIKEY RBALEJFQJCAPLN-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 3.686783
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 323.17650154783

PK$SPLASH: splash10-053r-0923000000-0c3f9e33826011fcb9ed
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  169.03796 74.0 74
  170.05823 200.0 200
  183.05576 1000.0 999
  184.06036 329.0 329
  185.05275 48.0 48
  187.05406 55.0 55
  195.05742 43.0 43
  195.06627 72.0 72
  196.06038 167.0 167
  197.07501 53.0 53
  197.08612 64.0 64
  198.06764 60.0 60
  198.07909 48.0 48
  199.07787 79.0 79
  208.06659 81.0 81
  209.07307 55.0 55
  210.03667 55.0 55
  210.07828 84.0 84
  249.1129 50.0 50
  275.12436 72.0 72
  277.13809 64.0 64
  278.14566 69.0 69
  278.16766 48.0 48
  279.16754 53.0 53
  290.14966 50.0 50
  291.15427 50.0 50
  308.15744 726.0 725
  309.16306 53.0 53
  309.18143 60.0 60
  323.17838 76.0 76
//