ACCESSION: MSBNK-RIKEN-PR301320
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$SPLASH: splash10-0002-0790000000-aaeff9a09ecb43de7977
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  70.0658 11.0 11
  84.07959 15.0 15
  84.08543 7.0 7
  91.05428 10.0 10
  94.06501 5.0 5
  96.08081 31.0 31
  98.06249 25.0 25
  98.09188 5.0 5
  98.09879 18.0 18
  99.09029 8.0 8
  107.0869 7.0 7
  110.09722 60.0 60
  111.10377 6.0 6
  112.07541 40.0 40
  112.2457 5.0 5
  120.08104 18.0 18
  122.09549 21.0 21
  124.11697 7.0 7
  125.11578 9.0 9
  131.08611 8.0 8
  133.10777 7.0 7
  134.09079 8.0 8
  134.0976 8.0 8
  134.10611 5.0 5
  135.07878 8.0 8
  136.11246 21.0 21
  136.12039 13.0 13
  137.11237 6.0 6
  138.12471 15.0 15
  138.13913 10.0 10
  147.10196 5.0 5
  148.11301 294.0 294
  149.11247 15.0 15
  149.12192 20.0 20
  150.09203 8.0 8
  150.12755 144.0 144
  151.13309 11.0 11
  152.13524 11.0 11
  152.14333 6.0 6
  152.15016 7.0 7
  160.11284 6.0 6
  164.1055 10.0 10
  164.14191 11.0 11
  166.11914 10.0 10
  174.13666 5.0 5
  176.10431 65.0 65
  176.1143 41.0 41
  176.13943 8.0 8
  177.14626 10.0 10
  178.1564 14.0 14
  184.1255 5.0 5
  188.1376 10.0 10
  190.11736 17.0 17
  190.12802 10.0 10
  190.16299 10.0 10
  194.56792 6.0 6
  202.16338 7.0 7
  204.1436 6.0 6
  204.17685 6.0 6
  218.14523 13.0 13
  218.16072 7.0 7
  220.17542 10.0 10
  230.13982 6.0 6
  230.15532 7.0 7
  231.19029 12.0 12
  232.16992 17.0 17
  247.12125 7.0 7
  247.1601 5.0 5
  247.17403 47.0 47
  247.18719 104.0 104
  248.17052 6.0 6
  248.18098 22.0 22
  248.19621 7.0 7
  249.02774 6.0 6
  249.15593 9.0 9
  249.1974 1000.0 999
//