ACCESSION: MSBNK-NaToxAq-NA003472
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 0.702 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 249.1959
MS$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$SPLASH: splash10-0002-3910000000-fa9da8790adb20c6a575
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.63
  67.0542 C5H7+ 1 67.0542 -0.58
  70.0651 C4H8N+ 1 70.0651 -0.52
  79.0543 C6H7+ 1 79.0542 0.71
  80.0496 C5H6N+ 1 80.0495 1.17
  81.0699 C6H9+ 1 81.0699 0.51
  82.0652 C5H8N+ 1 82.0651 1.5
  84.0808 C5H10N+ 1 84.0808 0.08
  91.0543 C7H7+ 1 91.0542 0.72
  93.0698 C7H9+ 1 93.0699 -0.73
  94.0652 C6H8N+ 1 94.0651 0.68
  95.0855 C7H11+ 1 95.0855 -0.33
  96.0808 C6H10N+ 1 96.0808 -0.21
  97.0887 C6H11N+ 1 97.0886 1.06
  98.0601 C5H8NO+ 1 98.06 0.29
  98.0964 C6H12N+ 1 98.0964 -0.19
  105.0699 C8H9+ 1 105.0699 0.12
  106.0651 C7H8N+ 1 106.0651 -0.63
  107.0853 C8H11+ 1 107.0855 -1.93
  108.0808 C7H10N+ 1 108.0808 0.03
  109.0884 C7H11N+ 1 109.0886 -1.57
  110.0964 C7H12N+ 1 110.0964 0.05
  112.0757 C6H10NO+ 1 112.0757 -0.27
  112.1119 C7H14N+ 1 112.1121 -1.91
  117.0695 C9H9+ 1 117.0699 -2.94
  119.0854 C9H11+ 1 119.0855 -1.01
  120.0808 C8H10N+ 1 120.0808 0.49
  122.0964 C8H12N+ 1 122.0964 0.01
  124.1121 C8H14N+ 1 124.1121 0.58
  131.0858 C10H11+ 1 131.0855 2.17
  132.0809 C9H10N+ 1 132.0808 0.91
  133.0887 C9H11N+ 1 133.0886 1.02
  133.1009 C10H13+ 1 133.1012 -2.44
  134.0963 C9H12N+ 1 134.0964 -0.69
  135.1044 C9H13N+ 1 135.1043 1.02
  136.0761 C8H10NO+ 1 136.0757 2.87
  136.1121 C9H14N+ 1 136.1121 0.22
  137.1201 C9H15N+ 1 137.1199 1.45
  138.0917 C8H12NO+ 1 138.0913 2.38
  138.1278 C9H16N+ 1 138.1277 0.44
  146.0965 C10H12N+ 1 146.0964 0.35
  148.0755 C9H10NO+ 1 148.0757 -1.26
  148.1121 C10H14N+ 1 148.1121 0.22
  149.1201 C10H15N+ 1 149.1199 1.54
  150.0915 C9H12NO+ 1 150.0913 1.28
  150.1277 C10H16N+ 1 150.1277 0
  152.1068 C9H14NO+ 1 152.107 -1.56
  152.1435 C10H18N+ 1 152.1434 0.49
  162.0914 C10H12NO+ 1 162.0913 0.06
  162.1279 C11H16N+ 1 162.1277 0.85
  164.1071 C10H14NO+ 1 164.107 0.89
  164.1437 C11H18N+ 1 164.1434 1.76
  174.1278 C12H16N+ 1 174.1277 0.65
  176.107 C11H14NO+ 1 176.107 0.17
  176.1434 C12H18N+ 1 176.1434 0.12
  178.1225 C11H16NO+ 1 178.1226 -0.7
  178.1595 C12H20N+ 1 178.159 2.51
  188.1432 C13H18N+ 1 188.1434 -0.67
  190.1224 C12H16NO+ 1 190.1226 -1.03
  190.1588 C13H20N+ 1 190.159 -1.39
  204.1382 C13H18NO+ 1 204.1383 -0.52
  204.1751 C14H22N+ 1 204.1747 2.27
  218.1546 C14H20NO+ 1 218.1539 3.25
  220.1696 C14H22NO+ 1 220.1696 0.23
  221.2019 C14H25N2+ 1 221.2012 3.03
  230.1544 C15H20NO+ 1 230.1539 2.03
  232.169 C15H22NO+ 1 232.1696 -2.6
  247.1804 C15H23N2O+ 1 247.1805 -0.34
  249.1959 C15H25N2O+ 1 249.1961 -0.76
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  55.054 1000.6 16
  67.0542 5124.7 84
  70.0651 7480.1 123
  79.0543 5271.8 86
  80.0496 1601.3 26
  81.0699 4376.1 72
  82.0652 4036.3 66
  84.0808 10477 172
  91.0543 5188.2 85
  93.0698 6427.8 105
  94.0652 3555.8 58
  95.0855 4190 69
  96.0808 24892.2 410
  97.0887 1387.5 22
  98.0601 20680.2 340
  98.0964 14087.7 232
  105.0699 3536.9 58
  106.0651 1969 32
  107.0853 2791.8 46
  108.0808 6555 108
  109.0884 2107.4 34
  110.0964 28485.5 469
  112.0757 12481 205
  112.1119 1509.4 24
  117.0695 1645.3 27
  119.0854 2517.3 41
  120.0808 11529 190
  122.0964 16911.8 278
  124.1121 6162.7 101
  131.0858 1971.1 32
  132.0809 1984.3 32
  133.0887 1676.6 27
  133.1009 1435.2 23
  134.0963 13438.9 221
  135.1044 2574 42
  136.0761 2510.7 41
  136.1121 15887.5 261
  137.1201 1179.1 19
  138.0917 3954.7 65
  138.1278 3873.4 63
  146.0965 1965.1 32
  148.0755 5459.2 89
  148.1121 60602.8 999
  149.1201 2711.6 44
  150.0915 3723.5 61
  150.1277 31828.4 524
  152.1068 1098 18
  152.1435 6699.3 110
  162.0914 5197.9 85
  162.1279 7351.1 121
  164.1071 3165.4 52
  164.1437 1694.7 27
  174.1278 1666.9 27
  176.107 19020.5 313
  176.1434 9461.2 155
  178.1225 1286 21
  178.1595 1804 29
  188.1432 1822.5 30
  190.1224 7583.9 125
  190.1588 2637.3 43
  204.1382 2310.2 38
  204.1751 1515.8 24
  218.1546 2571.9 42
  220.1696 3018.9 49
  221.2019 1657.2 27
  230.1544 1175.8 19
  232.169 1410.4 23
  247.1804 9367.1 154
  249.1959 41427.9 682
//