ACCESSION: MSBNK-RIKEN-PR301347
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$SPLASH: splash10-000t-2900000000-02e960cb94523abae0e4
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  58.06356 68.0 68
  70.06799 79.0 79
  79.05016 71.0 71
  80.04416 79.0 79
  81.06212 113.0 113
  81.07879 64.0 64
  82.05228 147.0 147
  83.05103 86.0 86
  84.01054 102.0 102
  84.07182 68.0 68
  84.08761 278.0 278
  91.05587 282.0 282
  92.05344 75.0 75
  93.0589 75.0 75
  93.06373 105.0 105
  95.08486 105.0 105
  96.08055 444.0 444
  98.05727 132.0 132
  98.09243 308.0 308
  98.09914 71.0 71
  99.09324 86.0 86
  103.05397 162.0 162
  105.06062 64.0 64
  105.07443 147.0 147
  106.04869 94.0 94
  106.07606 117.0 117
  107.07745 102.0 102
  107.08389 64.0 64
  108.07706 71.0 71
  108.08328 312.0 312
  110.08663 120.0 120
  110.09755 466.0 466
  111.10696 90.0 90
  112.06999 64.0 64
  112.07884 75.0 75
  112.10905 173.0 173
  117.06801 143.0 143
  118.06726 158.0 158
  119.07019 90.0 90
  120.08059 259.0 259
  120.08927 71.0 71
  121.89211 139.0 139
  122.09297 282.0 282
  124.10818 75.0 75
  124.12429 109.0 109
  127.04679 102.0 102
  129.07222 68.0 68
  131.06589 75.0 75
  131.07985 64.0 64
  132.06561 64.0 64
  132.08214 64.0 64
  133.08176 79.0 79
  133.0948 188.0 188
  134.09335 699.0 698
  134.10222 169.0 169
  136.10922 102.0 102
  136.11536 165.0 165
  138.12054 64.0 64
  142.0779 143.0 143
  144.08218 211.0 211
  144.09061 68.0 68
  145.0956 102.0 102
  146.09441 162.0 162
  147.1097 79.0 79
  148.10193 226.0 226
  148.11292 1000.0 999
  149.07593 94.0 94
  150.09047 64.0 64
  150.11583 109.0 109
  150.12766 192.0 192
  150.14183 90.0 90
  151.13263 71.0 71
  152.14276 75.0 75
  159.81929 71.0 71
  160.11568 90.0 90
  161.07635 90.0 90
  162.10086 86.0 86
  162.11945 79.0 79
  162.13538 75.0 75
  164.10249 79.0 79
  164.13968 105.0 105
  176.09756 75.0 75
  176.10817 143.0 143
  177.13397 83.0 83
  213.13081 94.0 94
  219.19078 68.0 68
  247.15997 75.0 75
  249.1851 147.0 147
//