ACCESSION: MSBNK-RIKEN-PR301345
RECORD_TITLE: Matrine; 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$NAME: Matrine
CH$COMPOUND_CLASS: Matrine alkaloids
CH$FORMULA: C₁₅H₂₄N₂O
CH$EXACT_MASS: 248.37
CH$SMILES: O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34
CH$IUPAC: InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1
CH$LINK: INCHIKEY ZSBXGIUJOOQZMP-JLNYLFASSA-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 2.256967
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 249.1961399

PK$SPLASH: splash10-0002-0890000000-a97f220b6fe56cbdede2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  84.08112 12.0 12
  93.05451 10.0 10
  93.06744 7.0 7
  93.0713 18.0 18
  96.07507 13.0 13
  96.08044 21.0 21
  98.06204 45.0 45
  98.09673 5.0 5
  106.06737 6.0 6
  107.08685 15.0 15
  108.07576 8.0 8
  108.08462 6.0 6
  110.09625 53.0 53
  110.10333 23.0 23
  112.07478 62.0 62
  119.08516 10.0 10
  120.08274 23.0 23
  121.08466 6.0 6
  121.10061 10.0 10
  122.09562 18.0 18
  124.0779 7.0 7
  124.11478 11.0 11
  125.11095 6.0 6
  134.09254 18.0 18
  136.07874 8.0 8
  136.11209 47.0 47
  137.11667 10.0 10
  138.08972 7.0 7
  138.12994 21.0 21
  147.10786 7.0 7
  148.03233 6.0 6
  148.07346 25.0 25
  148.11198 304.0 304
  149.10394 10.0 10
  149.11749 38.0 38
  150.08873 13.0 13
  150.12872 131.0 131
  151.13191 22.0 22
  152.10812 5.0 5
  152.13751 7.0 7
  152.14714 21.0 21
  154.1212 5.0 5
  162.09084 9.0 9
  162.12846 8.0 8
  163.09854 6.0 6
  164.10365 13.0 13
  166.12 6.0 6
  173.12421 7.0 7
  176.10303 82.0 82
  176.11415 38.0 38
  176.1385 10.0 10
  186.12596 5.0 5
  186.13335 6.0 6
  188.14487 18.0 18
  190.11414 6.0 6
  190.12492 36.0 36
  191.15419 7.0 7
  204.13841 11.0 11
  205.16986 6.0 6
  218.1496 14.0 14
  220.16611 18.0 18
  221.16447 5.0 5
  229.17418 10.0 10
  230.15445 8.0 8
  232.16377 11.0 11
  247.18184 139.0 139
  248.1795 23.0 23
  249.16724 17.0 17
  249.1965 1000.0 999
//