ACCESSION: MSBNK-NaToxAq-NA003105
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2268

CH$NAME: Matrine
CH$NAME: (1R,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₄N₂O
CH$EXACT_MASS: 248.1889
CH$SMILES: C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1
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: CAS 519-02-8
CH$LINK: CHEBI 6700
CH$LINK: KEGG C10774
CH$LINK: PUBCHEM CID:91466
CH$LINK: INCHIKEY ZSBXGIUJOOQZMP-JLNYLFASSA-N
CH$LINK: CHEMSPIDER 82591
CH$LINK: COMPTOX DTXSID00274188

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.713 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.196
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-0002-0190000000-9adddd9b6e9d113718e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0806 C5H10N+ 1 84.0808 -2.14
  96.0808 C6H10N+ 1 96.0808 0.31
  98.0601 C5H8NO+ 1 98.06 0.94
  98.096 C6H12N+ 1 98.0964 -4.05
  110.0967 C7H12N+ 1 110.0964 2.75
  112.0757 C6H10NO+ 1 112.0757 -0.2
  133.1015 C10H13+ 1 133.1012 2.14
  134.0969 C9H12N+ 1 134.0964 3.39
  136.1124 C9H14N+ 1 136.1121 2.56
  138.1278 C9H16N+ 1 138.1277 0.64
  148.1122 C10H14N+ 1 148.1121 0.61
  150.1279 C10H16N+ 1 150.1277 1.09
  152.1437 C10H18N+ 1 152.1434 1.86
  162.0909 C10H12NO+ 1 162.0913 -2.96
  164.1069 C10H14NO+ 1 164.107 -0.51
  166.1229 C10H16NO+ 1 166.1226 1.79
  176.1072 C11H14NO+ 1 176.107 0.92
  190.1228 C12H16NO+ 1 190.1226 0.99
  204.1377 C13H18NO+ 1 204.1383 -2.97
  218.1539 C14H20NO+ 1 218.1539 -0.31
  220.1698 C14H22NO+ 1 220.1696 0.93
  231.1855 C15H23N2+ 1 231.1856 -0.15
  232.1701 C15H22NO+ 1 232.1696 1.98
  247.1807 C15H23N2O+ 1 247.1805 0.9
  249.1962 C15H25N2O+ 1 249.1961 0.29
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  84.0806 1305.5 1
  96.0808 2936.5 3
  98.0601 3879.7 5
  98.096 1302.1 1
  110.0967 4919.8 6
  112.0757 12164.1 16
  133.1015 1367.8 1
  134.0969 1055.6 1
  136.1124 1807.7 2
  138.1278 3513.7 4
  148.1122 45619.8 61
  150.1279 23174 31
  152.1437 5307.1 7
  162.0909 1058.9 1
  164.1069 1360.1 1
  166.1229 2914.2 3
  176.1072 9022.5 12
  190.1228 3865.5 5
  204.1377 2391.2 3
  218.1539 4169.2 5
  220.1698 2183.3 2
  231.1855 3885.2 5
  232.1701 2639.3 3
  247.1807 51279.9 69
  249.1962 737591.4 999
//