ACCESSION: MSBNK-RIKEN-PR301612
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$SPLASH: splash10-0a4i-0319000000-0ae4d1ab25825d930f96
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  81.065 11.0 11
  81.07413 11.0 11
  83.08546 14.0 14
  84.07551 10.0 10
  105.07425 13.0 13
  121.10534 13.0 13
  131.09311 10.0 10
  133.09915 22.0 22
  133.10565 11.0 11
  135.11945 32.0 32
  147.11964 58.0 58
  149.12965 14.0 14
  159.11499 27.0 27
  159.12094 55.0 55
  160.11708 10.0 10
  161.12962 53.0 53
  171.11063 10.0 10
  175.15738 36.0 36
  185.13696 13.0 13
  187.15475 22.0 22
  188.15607 18.0 18
  199.15205 20.0 20
  201.15265 16.0 16
  213.16159 10.0 10
  215.18285 12.0 12
  215.75653 14.0 14
  221.13124 21.0 21
  269.19861 13.0 13
  269.2175 42.0 42
  269.22928 27.0 27
  312.27417 124.0 124
  313.27338 13.0 13
  313.28091 32.0 32
  354.97589 10.0 10
  356.32144 10.0 10
  357.26883 11.0 11
  357.28006 15.0 15
  357.32568 1000.0 999
  357.44907 12.0 12
//