ACCESSION: MSBNK-RIKEN-PR301628
RECORD_TITLE: Conessine; 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$NAME: Conessine
CH$COMPOUND_CLASS: Conanine-type alkaloids
CH$FORMULA: C₂₄H₄₀N₂
CH$EXACT_MASS: 356.598
CH$SMILES: C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
CH$IUPAC: InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
CH$LINK: INCHIKEY GPLGAQQQNWMVMM-MYAJQUOBSA-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 3.3516
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 357.3264257

PK$SPLASH: splash10-0a4i-0309000000-4370c578be93d41f11a4
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  72.08195 12.0 12
  84.0844 22.0 22
  105.07423 13.0 13
  106.07283 12.0 12
  109.09525 11.0 11
  109.10505 27.0 27
  110.10423 14.0 14
  129.0667 9.0 9
  133.09837 11.0 11
  134.10114 9.0 9
  135.11809 15.0 15
  143.09268 13.0 13
  145.10059 14.0 14
  147.11548 12.0 12
  147.12524 42.0 42
  157.06534 19.0 19
  159.11604 20.0 20
  160.1274 10.0 10
  161.12448 33.0 33
  161.1366 13.0 13
  162.13602 9.0 9
  163.1496 14.0 14
  163.79131 14.0 14
  171.12379 12.0 12
  173.12737 24.0 24
  187.14873 76.0 76
  197.74553 9.0 9
  199.14348 14.0 14
  214.68269 12.0 12
  227.17627 14.0 14
  230.19203 9.0 9
  239.17963 12.0 12
  269.21249 14.0 14
  269.22647 50.0 50
  270.22189 11.0 11
  270.24594 15.0 15
  296.23492 12.0 12
  312.0607 10.0 10
  312.25723 25.0 25
  312.26746 77.0 77
  313.26172 14.0 14
  313.27817 30.0 30
  357.26831 9.0 9
  357.32437 1000.0 999
  357.34106 202.0 202
//