ACCESSION: MSBNK-RIKEN-PR300361
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$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C(CO)C(C1)N2C\C3=C\C
CH$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/b11-3-/t14?,16?,18?,19-/m0/s1
CH$LINK: INCHIKEY RBALEJFQJCAPLN-RFEOFLAMSA-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 POSITIVE
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 3.679583
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 325.1910545

PK$SPLASH: splash10-004i-0529000000-3f76e72d8fefd405aa4a
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  108.07969 44.0 44
  122.0973 8.0 8
  134.09789 9.0 9
  138.09163 76.0 76
  146.08623 6.0 6
  146.09425 18.0 18
  159.0726 6.0 6
  160.07059 7.0 7
  160.07906 14.0 14
  161.0835 18.0 18
  164.10632 13.0 13
  167.07349 8.0 8
  172.07663 37.0 37
  173.08104 27.0 27
  174.08952 90.0 90
  174.10066 14.0 14
  175.09526 17.0 17
  183.06477 6.0 6
  186.09105 51.0 51
  187.09908 77.0 77
  188.1055 84.0 84
  189.10306 5.0 5
  189.10963 12.0 12
  198.084 13.0 13
  198.09372 19.0 19
  200.10666 33.0 33
  210.08998 10.0 10
  211.09853 8.0 8
  212.10683 7.0 7
  222.08966 9.0 9
  223.09735 5.0 5
  236.1042 10.0 10
  237.11165 10.0 10
  249.11623 6.0 6
  250.12082 6.0 6
  252.13702 57.0 57
  253.14037 6.0 6
  254.12416 6.0 6
  262.12106 7.0 7
  263.11761 5.0 5
  264.13382 6.0 6
  265.12894 10.0 10
  266.13599 7.0 7
  275.1366 7.0 7
  277.1275 10.0 10
  277.14087 6.0 6
  278.14828 12.0 12
  279.14963 8.0 8
  282.15067 14.0 14
  290.15463 20.0 20
  291.15439 10.0 10
  292.15912 13.0 13
  293.15964 8.0 8
  295.17838 22.0 22
  307.18124 73.0 73
  308.18069 17.0 17
  325.1915 1000.0 999
  325.2438 26.0 26
//