ACCESSION: MSBNK-RIKEN-PR301333
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$SPLASH: splash10-0002-0890000000-ec328b545ddad0d1123b
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  70.06425 10.0 10
  70.06933 8.0 8
  82.06796 6.0 6
  84.08448 12.0 12
  91.05648 11.0 11
  96.08028 22.0 22
  97.08381 5.0 5
  98.06043 24.0 24
  98.09592 6.0 6
  99.09327 6.0 6
  107.08447 7.0 7
  110.08808 6.0 6
  110.09715 48.0 48
  111.10211 11.0 11
  112.07494 46.0 46
  112.10841 5.0 5
  113.08608 6.0 6
  119.06988 5.0 5
  120.07887 21.0 21
  121.08655 6.0 6
  122.09518 24.0 24
  122.10228 9.0 9
  123.10336 6.0 6
  124.11588 7.0 7
  129.07246 5.0 5
  133.10196 9.0 9
  134.09631 34.0 34
  136.10834 5.0 5
  136.11665 8.0 8
  137.11365 5.0 5
  138.09259 12.0 12
  138.13004 28.0 28
  139.12569 5.0 5
  145.10396 5.0 5
  148.07626 24.0 24
  148.09114 15.0 15
  148.11292 305.0 305
  149.08327 7.0 7
  149.1134 45.0 45
  150.09187 5.0 5
  150.12793 168.0 168
  151.12422 6.0 6
  152.10938 6.0 6
  152.14325 24.0 24
  162.09322 8.0 8
  162.12976 23.0 23
  166.12383 6.0 6
  166.13167 9.0 9
  176.10634 83.0 83
  176.14337 31.0 31
  177.11234 12.0 12
  178.12376 15.0 15
  186.12775 5.0 5
  190.11157 11.0 11
  190.12383 19.0 19
  190.15579 5.0 5
  190.16463 12.0 12
  191.12843 6.0 6
  191.16786 5.0 5
  203.16039 6.0 6
  204.14076 16.0 16
  204.17578 8.0 8
  218.15323 23.0 23
  220.1722 24.0 24
  229.17311 5.0 5
  230.15292 10.0 10
  231.17178 6.0 6
  232.17059 11.0 11
  247.18045 128.0 128
  248.18457 30.0 30
  249.15416 9.0 9
  249.16679 8.0 8
  249.19675 1000.0 999
//