ACCESSION: MSBNK-NaToxAq-NA003471
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0002-2920000000-99b15fb1019c9a7e14b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.03
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0698 C5H9+ 1 69.0699 -1.45
  70.0651 C4H8N+ 1 70.0651 -0.42
  79.0543 C6H7+ 1 79.0542 0.33
  80.0496 C5H6N+ 1 80.0495 2.13
  81.0699 C6H9+ 1 81.0699 -0.24
  82.0653 C5H8N+ 1 82.0651 2.06
  84.0808 C5H10N+ 1 84.0808 -0.1
  91.0542 C7H7+ 1 91.0542 0.13
  93.0698 C7H9+ 1 93.0699 -0.49
  94.0653 C6H8N+ 1 94.0651 1.65
  95.0856 C7H11+ 1 95.0855 1.04
  96.0808 C6H10N+ 1 96.0808 -0.05
  98.06 C5H8NO+ 1 98.06 -0.02
  98.0964 C6H12N+ 1 98.0964 -0.19
  105.0699 C8H9+ 1 105.0699 -0.24
  106.0652 C7H8N+ 1 106.0651 1.02
  107.0856 C8H11+ 1 107.0855 1.13
  108.0808 C7H10N+ 1 108.0808 0.52
  109.1011 C8H13+ 1 109.1012 -0.9
  110.06 C6H8NO+ 1 110.06 -0.08
  110.0964 C7H12N+ 1 110.0964 0.11
  112.0757 C6H10NO+ 1 112.0757 -0.2
  119.0857 C9H11+ 1 119.0855 1.17
  120.0808 C8H10N+ 1 120.0808 -0.01
  121.1013 C9H13+ 1 121.1012 0.98
  122.0964 C8H12N+ 1 122.0964 0.13
  123.1048 C8H13N+ 1 123.1043 4.29
  124.112 C8H14N+ 1 124.1121 -0.28
  131.0859 C10H11+ 1 131.0855 3.22
  133.1016 C10H13+ 1 133.1012 3.07
  134.0964 C9H12N+ 1 134.0964 -0.34
  135.1049 C9H13N+ 1 135.1043 4.52
  136.1121 C9H14N+ 1 136.1121 0.22
  138.0914 C8H12NO+ 1 138.0913 0.28
  138.1278 C9H16N+ 1 138.1277 0.88
  145.1015 C11H13+ 1 145.1012 2.44
  146.0964 C10H12N+ 1 146.0964 -0.28
  148.0757 C9H10NO+ 1 148.0757 0.18
  148.1121 C10H14N+ 1 148.1121 0.22
  149.12 C10H15N+ 1 149.1199 0.73
  150.0915 C9H12NO+ 1 150.0913 0.87
  150.1277 C10H16N+ 1 150.1277 0.1
  152.1434 C10H18N+ 1 152.1434 0.19
  160.1127 C11H14N+ 1 160.1121 3.64
  162.0914 C10H12NO+ 1 162.0913 0.25
  162.1278 C11H16N+ 1 162.1277 0.29
  164.1072 C10H14NO+ 1 164.107 0.98
  164.1438 C11H18N+ 1 164.1434 2.79
  166.1232 C10H16NO+ 1 166.1226 3.35
  174.1284 C12H16N+ 1 174.1277 3.81
  176.107 C11H14NO+ 1 176.107 0.26
  176.1433 C12H18N+ 1 176.1434 -0.57
  178.1222 C11H16NO+ 1 178.1226 -2.58
  178.1592 C12H20N+ 1 178.159 0.8
  188.1431 C13H18N+ 1 188.1434 -1.72
  190.1226 C12H16NO+ 1 190.1226 -0.39
  190.1593 C13H20N+ 1 190.159 1.58
  192.1385 C12H18NO+ 1 192.1383 1.12
  202.1587 C14H20N+ 1 202.159 -1.76
  204.1381 C13H18NO+ 1 204.1383 -0.9
  204.1745 C14H22N+ 1 204.1747 -0.71
  218.1543 C14H20NO+ 1 218.1539 1.5
  220.1695 C14H22NO+ 1 220.1696 -0.25
  232.1695 C15H22NO+ 1 232.1696 -0.36
  247.1804 C15H23N2O+ 1 247.1805 -0.34
  249.196 C15H25N2O+ 1 249.1961 -0.4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  55.0542 1211.3 16
  67.0542 3010.9 41
  69.0698 1864.7 25
  70.0651 7477.6 103
  79.0543 5406.3 75
  80.0496 1324.7 18
  81.0699 5002.6 69
  82.0653 2956.5 41
  84.0808 12541.4 174
  91.0542 4994.6 69
  93.0698 6362.9 88
  94.0653 2534.6 35
  95.0856 3997.5 55
  96.0808 22746.1 315
  98.06 20789.6 288
  98.0964 11603.2 161
  105.0699 2979.1 41
  106.0652 2386.9 33
  107.0856 3349.5 46
  108.0808 5946.7 82
  109.1011 2181.4 30
  110.06 1781.3 24
  110.0964 30695.5 426
  112.0757 16041.4 222
  119.0857 2868.4 39
  120.0808 11568.5 160
  121.1013 1175.7 16
  122.0964 14419.6 200
  123.1048 1482.1 20
  124.112 5931.2 82
  131.0859 1956.6 27
  133.1016 1774.2 24
  134.0964 11781.6 163
  135.1049 1742.3 24
  136.1121 15071.6 209
  138.0914 3975.1 55
  138.1278 4471.9 62
  145.1015 2231.3 30
  146.0964 1359.8 18
  148.0757 5355.9 74
  148.1121 65467.1 909
  149.12 2403.6 33
  150.0915 3811.9 52
  150.1277 35903.4 498
  152.1434 10008.2 139
  160.1127 2096.3 29
  162.0914 6552.2 91
  162.1278 8601.4 119
  164.1072 3520.8 48
  164.1438 1087.5 15
  166.1232 1949.1 27
  174.1284 3393 47
  176.107 25805.9 358
  176.1433 8158 113
  178.1222 2394.4 33
  178.1592 2113.4 29
  188.1431 3453.3 47
  190.1226 7124.9 98
  190.1593 3658.7 50
  192.1385 1351.9 18
  202.1587 1216.6 16
  204.1381 3391.6 47
  204.1745 1957.7 27
  218.1543 3388.8 47
  220.1695 3351.7 46
  232.1695 3080.9 42
  247.1804 17759.6 246
  249.196 71923.5 999
//