ACCESSION: MSBNK-NaToxAq-NA003107
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0002-0490000000-ed76ff435b04fce3683a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 0.44
  81.0697 C6H9+ 1 81.0699 -2.4
  82.0654 C5H8N+ 1 82.0651 3.11
  84.0809 C5H10N+ 1 84.0808 1.22
  93.0701 C7H9+ 1 93.0699 2.05
  95.0856 C7H11+ 1 95.0855 1.25
  96.0809 C6H10N+ 1 96.0808 1.02
  98.0601 C5H8NO+ 1 98.06 0.71
  98.0967 C6H12N+ 1 98.0964 2.8
  107.0856 C8H11+ 1 107.0855 0.64
  110.0965 C7H12N+ 1 110.0964 0.74
  112.0757 C6H10NO+ 1 112.0757 0.14
  114.091 C6H12NO+ 1 114.0913 -3.38
  120.0806 C8H10N+ 1 120.0808 -1.64
  122.0965 C8H12N+ 1 122.0964 0.71
  124.1117 C8H14N+ 1 124.1121 -2.85
  134.0966 C9H12N+ 1 134.0964 1.12
  136.1122 C9H14N+ 1 136.1121 0.99
  138.0912 C8H12NO+ 1 138.0913 -0.74
  138.1279 C9H16N+ 1 138.1277 0.97
  148.1122 C10H14N+ 1 148.1121 0.81
  150.1279 C10H16N+ 1 150.1277 0.89
  152.1071 C9H14NO+ 1 152.107 0.82
  152.1434 C10H18N+ 1 152.1434 0.36
  162.0914 C10H12NO+ 1 162.0913 0.33
  162.1281 C11H16N+ 1 162.1277 2.35
  164.1071 C10H14NO+ 1 164.107 0.51
  166.1228 C10H16NO+ 1 166.1226 1.24
  176.1072 C11H14NO+ 1 176.107 0.92
  176.1435 C12H18N+ 1 176.1434 0.61
  178.1229 C11H16NO+ 1 178.1226 1.6
  178.1592 C12H20N+ 1 178.159 1.13
  190.1228 C12H16NO+ 1 190.1226 0.91
  190.1592 C13H20N+ 1 190.159 1.03
  204.1385 C13H18NO+ 1 204.1383 0.92
  218.1539 C14H20NO+ 1 218.1539 -0.1
  220.1699 C14H22NO+ 1 220.1696 1.21
  231.1857 C15H23N2+ 1 231.1856 0.51
  232.1702 C15H22NO+ 1 232.1696 2.7
  247.1807 C15H23N2O+ 1 247.1805 0.84
  249.1963 C15H25N2O+ 1 249.1961 0.48
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  70.0652 2556 5
  81.0697 1402.8 3
  82.0654 1582.6 3
  84.0809 5835.4 13
  93.0701 2109 4
  95.0856 2106.3 4
  96.0809 8496.7 19
  98.0601 12892.2 30
  98.0967 3820.8 8
  107.0856 1310.7 3
  110.0965 14645.8 34
  112.0757 17546.5 40
  114.091 1384.8 3
  120.0806 1883.1 4
  122.0965 4161.6 9
  124.1117 2234.7 5
  134.0966 3700.1 8
  136.1122 8570.6 20
  138.0912 2087.1 4
  138.1279 5816.5 13
  148.1122 74935.5 174
  150.1279 37371.4 87
  152.1071 1495.2 3
  152.1434 10079.1 23
  162.0914 2869.5 6
  162.1281 3517.1 8
  164.1071 2648.1 6
  166.1228 3674.5 8
  176.1072 22347.8 52
  176.1435 3225 7
  178.1229 2336.4 5
  178.1592 1968.5 4
  190.1228 8354.8 19
  190.1592 3034.3 7
  204.1385 4411.6 10
  218.1539 7002.3 16
  220.1699 4476.6 10
  231.1857 4530.4 10
  232.1702 5053.4 11
  247.1807 56831.9 132
  249.1963 427919.1 999
//