ACCESSION: MSBNK-NaToxAq-NA003104
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-0002-0090000000-a326983ed9164baa5b50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0805 C5H10N+ 1 84.0808 -3.04
  98.0601 C5H8NO+ 1 98.06 0.39
  110.0966 C7H12N+ 1 110.0964 1.3
  112.0757 C6H10NO+ 1 112.0757 -0.2
  136.1123 C9H14N+ 1 136.1121 1.44
  138.1276 C9H16N+ 1 138.1277 -1.02
  148.1122 C10H14N+ 1 148.1121 0.61
  150.091 C9H12NO+ 1 150.0913 -2.31
  150.1278 C10H16N+ 1 150.1277 0.58
  152.1434 C10H18N+ 1 152.1434 0.26
  176.1073 C11H14NO+ 1 176.107 1.96
  190.1229 C12H16NO+ 1 190.1226 1.15
  204.1388 C13H18NO+ 1 204.1383 2.56
  218.1534 C14H20NO+ 1 218.1539 -2.41
  220.1705 C14H22NO+ 1 220.1696 4.05
  230.1529 C15H20NO+ 1 230.1539 -4.57
  231.1853 C15H23N2+ 1 231.1856 -1.14
  232.1697 C15H22NO+ 1 232.1696 0.27
  247.1808 C15H23N2O+ 1 247.1805 1.21
  249.1962 C15H25N2O+ 1 249.1961 0.17
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  84.0805 1165.1 1
  98.0601 2249.1 2
  110.0966 2515.8 2
  112.0757 6712.2 7
  136.1123 3159.5 3
  138.1276 2514.1 2
  148.1122 32403 35
  150.091 1039.7 1
  150.1278 14713.7 16
  152.1434 3405.6 3
  176.1073 6143.6 6
  190.1229 1789.4 1
  204.1388 1982.1 2
  218.1534 3757.6 4
  220.1705 1932 2
  230.1529 1227.6 1
  231.1853 3915.3 4
  232.1697 2603.8 2
  247.1808 44520.2 48
  249.1962 914410.1 999
//