ACCESSION: MSBNK-NaToxAq-NA003473
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0002-3910000000-2e69cea72ac43a07284c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.56
  70.0651 C4H8N+ 1 70.0651 -0.52
  79.0542 C6H7+ 1 79.0542 0.04
  80.0494 C5H6N+ 1 80.0495 -0.73
  81.0699 C6H9+ 1 81.0699 0.79
  82.0651 C5H8N+ 1 82.0651 0.29
  84.0808 C5H10N+ 1 84.0808 -0.19
  91.0542 C7H7+ 1 91.0542 0.05
  93.0699 C7H9+ 1 93.0699 0.33
  94.0651 C6H8N+ 1 94.0651 -0.7
  95.0855 C7H11+ 1 95.0855 -0.01
  96.0808 C6H10N+ 1 96.0808 -0.21
  98.06 C5H8NO+ 1 98.06 -0.33
  98.0964 C6H12N+ 1 98.0964 0.05
  105.0698 C8H9+ 1 105.0699 -0.6
  106.0651 C7H8N+ 1 106.0651 0.08
  107.0857 C8H11+ 1 107.0855 1.85
  108.0807 C7H10N+ 1 108.0808 -0.82
  109.0885 C7H11N+ 1 109.0886 -1.29
  110.0602 C6H8NO+ 1 110.06 1.44
  110.0964 C7H12N+ 1 110.0964 0.11
  112.0757 C6H10NO+ 1 112.0757 0.07
  117.0702 C9H9+ 1 117.0699 2.41
  119.0853 C9H11+ 1 119.0855 -1.65
  120.0807 C8H10N+ 1 120.0808 -0.27
  122.0964 C8H12N+ 1 122.0964 -0.18
  123.104 C8H13N+ 1 123.1043 -2.03
  124.1122 C8H14N+ 1 124.1121 0.76
  131.0851 C10H11+ 1 131.0855 -3.3
  132.0802 C9H10N+ 1 132.0808 -4.17
  133.0887 C9H11N+ 1 133.0886 0.91
  134.0965 C9H12N+ 1 134.0964 0.22
  135.1043 C9H13N+ 1 135.1043 0.34
  136.076 C8H10NO+ 1 136.0757 2.19
  136.1121 C9H14N+ 1 136.1121 0.11
  138.0912 C8H12NO+ 1 138.0913 -1.05
  138.1278 C9H16N+ 1 138.1277 0.44
  148.0758 C9H10NO+ 1 148.0757 0.8
  148.1121 C10H14N+ 1 148.1121 0.12
  149.1199 C10H15N+ 1 149.1199 0.11
  150.0915 C9H12NO+ 1 150.0913 0.77
  150.1277 C10H16N+ 1 150.1277 0.1
  152.1436 C10H18N+ 1 152.1434 1.49
  160.1117 C11H14N+ 1 160.1121 -2.27
  162.0912 C10H12NO+ 1 162.0913 -0.88
  162.1276 C11H16N+ 1 162.1277 -0.65
  164.1068 C10H14NO+ 1 164.107 -0.88
  174.1276 C12H16N+ 1 174.1277 -0.66
  176.107 C11H14NO+ 1 176.107 -0.18
  176.1432 C12H18N+ 1 176.1434 -0.92
  178.1587 C12H20N+ 1 178.159 -1.94
  188.143 C13H18N+ 1 188.1434 -2.13
  190.1224 C12H16NO+ 1 190.1226 -1.19
  190.1583 C13H20N+ 1 190.159 -3.96
  204.138 C13H18NO+ 1 204.1383 -1.34
  218.1536 C14H20NO+ 1 218.1539 -1.79
  219.1857 C14H23N2+ 1 219.1856 0.63
  220.1692 C14H22NO+ 1 220.1696 -1.78
  247.1804 C15H23N2O+ 1 247.1805 -0.22
  249.1959 C15H25N2O+ 1 249.1961 -0.95
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  67.0543 4697.9 101
  70.0651 6574.3 142
  79.0542 5197.5 112
  80.0494 1950.4 42
  81.0699 6595.7 143
  82.0651 3531.9 76
  84.0808 13110.5 284
  91.0542 3997.7 86
  93.0699 7066.1 153
  94.0651 3289.2 71
  95.0855 4336.8 94
  96.0808 20964.7 454
  98.06 15654.7 339
  98.0964 12432.1 269
  105.0698 3502.4 75
  106.0651 2747.8 59
  107.0857 3490.1 75
  108.0807 7419.9 160
  109.0885 1563.9 33
  110.0602 1430.2 31
  110.0964 27253.2 591
  112.0757 8196 177
  117.0702 1474.9 31
  119.0853 2515.3 54
  120.0807 13353.1 289
  122.0964 17718.9 384
  123.104 1624.5 35
  124.1122 3555.5 77
  131.0851 1943 42
  132.0802 2422.8 52
  133.0887 2385.9 51
  134.0965 15670.6 339
  135.1043 1944.7 42
  136.076 1690.8 36
  136.1121 13903.2 301
  138.0912 2336.2 50
  138.1278 3552.4 77
  148.0758 4289.9 93
  148.1121 46058.7 999
  149.1199 2718.2 58
  150.0915 1871.9 40
  150.1277 23714.4 514
  152.1436 4741.9 102
  160.1117 1861.8 40
  162.0912 4347.8 94
  162.1276 8033.3 174
  164.1068 2033.1 44
  174.1276 2208.4 47
  176.107 13265.1 287
  176.1432 6687.3 145
  178.1587 1462.6 31
  188.143 2306.1 50
  190.1224 4985.5 108
  190.1583 2191.1 47
  204.138 2779.3 60
  218.1536 1992.6 43
  219.1857 1682.7 36
  220.1692 1593.3 34
  247.1804 5653.5 122
  249.1959 21004.4 455
//