ACCESSION: MSBNK-NaToxAq-NA003470
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0002-2940000000-7f326bf3f24deadb821c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.24
  70.0651 C4H8N+ 1 70.0651 -0.09
  79.0543 C6H7+ 1 79.0542 1.1
  81.07 C6H9+ 1 81.0699 1.45
  82.0653 C5H8N+ 1 82.0651 2.06
  84.0808 C5H10N+ 1 84.0808 0.72
  91.0543 C7H7+ 1 91.0542 0.72
  93.0699 C7H9+ 1 93.0699 0.09
  95.0857 C7H11+ 1 95.0855 1.68
  96.0809 C6H10N+ 1 96.0808 1.22
  98.0601 C5H8NO+ 1 98.06 0.91
  98.0965 C6H12N+ 1 98.0964 0.59
  100.0754 C5H10NO+ 1 100.0757 -3.05
  105.0697 C8H9+ 1 105.0699 -1.76
  106.0652 C7H8N+ 1 106.0651 1.16
  107.0858 C8H11+ 1 107.0855 2.34
  108.0809 C7H10N+ 1 108.0808 1.16
  110.0965 C7H12N+ 1 110.0964 0.6
  112.0757 C6H10NO+ 1 112.0757 0.14
  119.0856 C9H11+ 1 119.0855 0.46
  120.0809 C8H10N+ 1 120.0808 1.07
  122.0965 C8H12N+ 1 122.0964 0.63
  123.1041 C8H13N+ 1 123.1043 -1.04
  124.1121 C8H14N+ 1 124.1121 0.02
  131.0854 C10H11+ 1 131.0855 -0.62
  134.0965 C9H12N+ 1 134.0964 0.57
  136.1121 C9H14N+ 1 136.1121 0.45
  137.1203 C9H15N+ 1 137.1199 2.78
  138.0913 C8H12NO+ 1 138.0913 -0.38
  138.1278 C9H16N+ 1 138.1277 0.44
  145.1018 C11H13+ 1 145.1012 4.02
  148.0759 C9H10NO+ 1 148.0757 1.62
  148.1122 C10H14N+ 1 148.1121 0.84
  149.1201 C10H15N+ 1 149.1199 1.13
  150.0915 C9H12NO+ 1 150.0913 1.08
  150.1279 C10H16N+ 1 150.1277 1.02
  152.1067 C9H14NO+ 1 152.107 -1.66
  152.1435 C10H18N+ 1 152.1434 0.99
  160.1123 C11H14N+ 1 160.1121 1.45
  162.0914 C10H12NO+ 1 162.0913 0.44
  162.128 C11H16N+ 1 162.1277 1.61
  164.1075 C10H14NO+ 1 164.107 3.4
  164.1434 C11H18N+ 1 164.1434 0.09
  166.1227 C10H16NO+ 1 166.1226 0.41
  174.1273 C12H16N+ 1 174.1277 -2.5
  176.1071 C11H14NO+ 1 176.107 0.77
  176.1436 C12H18N+ 1 176.1434 1.33
  178.1223 C11H16NO+ 1 178.1226 -1.81
  178.1594 C12H20N+ 1 178.159 2.17
  188.144 C13H18N+ 1 188.1434 3.06
  190.1225 C12H16NO+ 1 190.1226 -0.55
  190.159 C13H20N+ 1 190.159 -0.19
  192.1385 C12H18NO+ 1 192.1383 1.04
  204.138 C13H18NO+ 1 204.1383 -1.2
  204.1752 C14H22N+ 1 204.1747 2.65
  218.154 C14H20NO+ 1 218.1539 0.45
  219.1857 C14H23N2+ 1 219.1856 0.77
  220.1699 C14H22NO+ 1 220.1696 1.2
  229.1704 C15H21N2+ 1 229.1699 2.28
  230.1544 C15H20NO+ 1 230.1539 1.83
  231.1847 C15H23N2+ 1 231.1856 -3.82
  232.1697 C15H22NO+ 1 232.1696 0.49
  247.1806 C15H23N2O+ 1 247.1805 0.27
  249.1961 C15H25N2O+ 1 249.1961 0.03
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  67.0542 4255.1 30
  70.0651 6272.7 44
  79.0543 3563.2 25
  81.07 5320.3 38
  82.0653 2779.8 19
  84.0808 12601 90
  91.0543 2363.9 16
  93.0699 6211.1 44
  95.0857 4266.6 30
  96.0809 18477.3 132
  98.0601 22090.4 158
  98.0965 13204.8 94
  100.0754 1368.9 9
  105.0697 2557 18
  106.0652 1728.7 12
  107.0858 3320.1 23
  108.0809 4415 31
  110.0965 30356.6 217
  112.0757 20610 147
  119.0856 2034.7 14
  120.0809 9645.7 69
  122.0965 12491.3 89
  123.1041 1493.4 10
  124.1121 5093.1 36
  131.0854 2257.4 16
  134.0965 10251.5 73
  136.1121 14330.1 102
  137.1203 1851.3 13
  138.0913 3515.3 25
  138.1278 6543.1 46
  145.1018 1366.6 9
  148.0759 6352.9 45
  148.1122 85514.5 613
  149.1201 2496.5 17
  150.0915 4616.3 33
  150.1279 45650.5 327
  152.1067 1117.9 8
  152.1435 11354.2 81
  160.1123 1267.2 9
  162.0914 5039.3 36
  162.128 7980 57
  164.1075 4292.7 30
  164.1434 2622.2 18
  166.1227 3533.5 25
  174.1273 2071.9 14
  176.1071 32189.1 230
  176.1436 7378.7 52
  178.1223 2550.5 18
  178.1594 2115.6 15
  188.144 3169 22
  190.1225 12250 87
  190.159 4479.7 32
  192.1385 1460.1 10
  204.138 5068.9 36
  204.1752 1618.3 11
  218.154 6045.4 43
  219.1857 2088.9 14
  220.1699 5554.5 39
  229.1704 2198.6 15
  230.1544 1866.5 13
  231.1847 1927.4 13
  232.1697 4348.8 31
  247.1806 28729.3 206
  249.1961 139321.5 999
//