ACCESSION: MSBNK-RIKEN-PR300180
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$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C4CO[C@H]1[C@@H]4N2C\C3=C\C
CH$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/b10-3-/t13?,14?,16-,19+,20+/m0/s1
CH$LINK: INCHIKEY XJTWLFBHBFSVRS-CRJBWSHOSA-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 4.419867
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 323.1754044

PK$SPLASH: splash10-00di-0349000000-ad396433cefc8d5eb13e
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  91.05247 6.0 6
  93.05841 6.0 6
  93.06487 7.0 7
  93.07172 10.0 10
  94.06525 20.0 20
  108.08186 7.0 7
  120.08044 65.0 65
  121.08312 6.0 6
  121.09131 5.0 5
  122.09644 134.0 134
  123.09818 9.0 9
  134.09595 8.0 8
  148.07617 7.0 7
  148.11221 15.0 15
  150.08464 6.0 6
  150.09175 8.0 8
  158.06071 29.0 29
  159.06602 10.0 10
  160.07458 14.0 14
  173.08362 54.0 54
  174.09145 29.0 29
  186.08902 18.0 18
  188.07047 6.0 6
  188.10942 11.0 11
  193.08862 11.0 11
  202.08359 20.0 20
  210.09012 14.0 14
  212.10361 6.0 6
  212.1123 6.0 6
  215.08507 6.0 6
  216.10109 6.0 6
  223.0984 6.0 6
  224.10725 21.0 21
  227.08279 5.0 5
  234.09297 7.0 7
  236.10332 8.0 8
  238.12132 6.0 6
  247.1241 5.0 5
  248.10825 6.0 6
  249.0995 9.0 9
  249.11018 6.0 6
  250.12489 9.0 9
  252.09869 18.0 18
  261.14218 10.0 10
  263.11865 6.0 6
  264.12775 8.0 8
  268.13239 5.0 5
  277.13049 15.0 15
  278.13696 13.0 13
  278.14948 21.0 21
  279.14987 7.0 7
  293.16507 256.0 256
  294.16837 55.0 55
  295.17496 15.0 15
  305.16672 9.0 9
  323.11273 6.0 6
  323.17523 1000.0 999
  323.22626 26.0 26
//