ACCESSION: MSBNK-RIKEN-PR301336
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$SPLASH: splash10-0002-2900000000-9d0eebea769f97fe4c55
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  67.0481 101.0 101
  67.05216 61.0 61
  68.0509 98.0 98
  70.06353 135.0 135
  77.04568 91.0 91
  79.04998 74.0 74
  79.05696 155.0 155
  83.07745 61.0 61
  84.08297 61.0 61
  84.08698 108.0 108
  94.04783 57.0 57
  94.06233 118.0 118
  95.07293 74.0 74
  95.09018 104.0 104
  96.07099 67.0 67
  96.07933 303.0 303
  96.08589 192.0 192
  98.06659 121.0 121
  99.10281 88.0 88
  103.05573 152.0 152
  104.06665 61.0 61
  105.06718 74.0 74
  106.06679 374.0 374
  107.06635 135.0 135
  107.07704 131.0 131
  108.05205 114.0 114
  108.08117 199.0 199
  108.4591 74.0 74
  109.10448 185.0 185
  110.09389 185.0 185
  110.09876 556.0 555
  112.07638 91.0 91
  112.08305 67.0 67
  112.12031 91.0 91
  115.0527 64.0 64
  115.06658 81.0 81
  117.06993 91.0 91
  118.05782 61.0 61
  118.06821 155.0 155
  119.08197 162.0 162
  120.08023 323.0 323
  122.09488 118.0 118
  122.10192 81.0 81
  123.09719 101.0 101
  123.10576 178.0 178
  124.11545 77.0 77
  128.06929 74.0 74
  129.07507 84.0 84
  132.07819 215.0 215
  132.08429 189.0 189
  134.09587 347.0 347
  134.10252 283.0 283
  135.10269 61.0 61
  136.11444 259.0 259
  136.12175 84.0 84
  137.84874 57.0 57
  146.095 212.0 212
  147.10698 57.0 57
  148.03171 71.0 71
  148.11504 1000.0 999
  149.08156 91.0 91
  150.1252 71.0 71
  151.1324 205.0 205
  158.10159 128.0 128
  160.10742 111.0 111
  160.11438 67.0 67
  161.07132 135.0 135
  162.08978 215.0 215
  162.12706 67.0 67
  164.15536 57.0 57
  172.11209 64.0 64
  174.09763 67.0 67
  174.13126 111.0 111
  176.10501 135.0 135
  176.14125 152.0 152
  176.15361 77.0 77
  177.15247 81.0 81
  186.49017 98.0 98
  188.14944 101.0 101
  189.13452 108.0 108
  189.1458 74.0 74
  247.17935 84.0 84
  249.19949 515.0 514
//