ACCESSION: MSBNK-RIKEN-PR301323
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$SPLASH: splash10-0002-2900000000-9969b5caae60a8dc5b4f
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  53.0331 85.0 85
  55.05626 136.0 136
  55.90925 54.0 54
  56.05365 73.0 73
  69.07066 94.0 94
  77.04319 91.0 91
  78.04142 57.0 57
  79.0541 199.0 199
  80.04426 82.0 82
  82.06522 66.0 66
  91.05117 54.0 54
  91.05853 139.0 139
  93.07065 76.0 76
  94.06174 76.0 76
  94.06622 79.0 79
  96.08198 272.0 272
  97.07663 76.0 76
  98.05826 136.0 136
  98.09682 57.0 57
  99.10818 106.0 106
  100.07449 73.0 73
  103.0564 63.0 63
  105.07343 54.0 54
  106.06864 109.0 109
  108.08174 175.0 175
  110.0879 124.0 124
  110.09806 97.0 97
  111.10101 57.0 57
  112.07382 51.0 51
  115.05232 63.0 63
  115.0612 51.0 51
  116.97218 76.0 76
  117.0672 205.0 205
  118.0646 121.0 121
  119.07121 63.0 63
  119.30073 51.0 51
  120.07427 106.0 106
  120.08294 396.0 396
  121.08347 82.0 82
  122.09473 290.0 290
  122.10391 63.0 63
  123.10984 51.0 51
  128.0641 60.0 60
  133.08536 136.0 136
  134.09973 423.0 423
  135.10269 118.0 118
  136.10555 85.0 85
  136.11382 308.0 308
  138.09819 63.0 63
  147.10222 196.0 196
  148.07126 94.0 94
  148.10728 314.0 314
  148.11482 1000.0 999
  149.10349 57.0 57
  149.11246 169.0 169
  150.12651 148.0 148
  150.13367 133.0 133
  157.08583 69.0 69
  160.10855 63.0 63
  160.11469 85.0 85
  161.12241 91.0 91
  162.12984 124.0 124
  163.09467 66.0 66
  163.14018 103.0 103
  171.10284 73.0 73
  176.10823 82.0 82
  176.14232 118.0 118
  178.16408 66.0 66
  179.1618 63.0 63
  186.01746 79.0 79
  186.13049 88.0 88
  188.14011 60.0 60
  191.13284 73.0 73
  191.15932 76.0 76
  192.13289 60.0 60
  204.13351 57.0 57
  218.17183 60.0 60
  229.17236 69.0 69
  249.19327 275.0 275
//