ACCESSION: MSBNK-RIKEN-PR300433
RECORD_TITLE: Lycoctonine; 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$NAME: Lycoctonine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C₂₅H₄₁NO₇
CH$EXACT_MASS: 467.603
CH$SMILES: CCN1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
CH$IUPAC: InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1
CH$LINK: INCHIKEY YOTUXHIWBVZAJQ-YAEAOFIFSA-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 3.674817
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 468.2955791

PK$SPLASH: splash10-014i-0002900000-d7b824389f9694c0d8a4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  75.04382 7.0 7
  108.08196 12.0 12
  122.09705 7.0 7
  126.0919 56.0 56
  138.09155 5.0 5
  140.10725 16.0 16
  312.19595 6.0 6
  324.19186 7.0 7
  326.20932 12.0 12
  342.20541 10.0 10
  344.22388 14.0 14
  345.22122 6.0 6
  354.20523 23.0 23
  358.22968 18.0 18
  358.24411 21.0 21
  359.24194 9.0 9
  372.21579 54.0 54
  372.23355 10.0 10
  373.22623 10.0 10
  374.23355 10.0 10
  376.24551 16.0 16
  386.23123 42.0 42
  387.23132 9.0 9
  390.26318 31.0 31
  391.26794 8.0 8
  404.24365 120.0 120
  405.24603 33.0 33
  418.25568 29.0 29
  419.26157 10.0 10
  436.25809 34.0 34
  436.27072 88.0 88
  437.27225 35.0 35
  438.27417 7.0 7
  468.2262 11.0 11
  468.2959 1000.0 999
  468.35876 24.0 24
//