ACCESSION: MSBNK-NaToxAq-NA003108
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-0002-1690000000-206fe7a01b624e39e139
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.85
  81.0698 C6H9+ 1 81.0699 -1.27
  82.0652 C5H8N+ 1 82.0651 1.16
  84.0808 C5H10N+ 1 84.0808 0.59
  93.0698 C7H9+ 1 93.0699 -1.31
  95.0856 C7H11+ 1 95.0855 1.25
  96.0808 C6H10N+ 1 96.0808 -0.09
  98.0601 C5H8NO+ 1 98.06 0.47
  98.0965 C6H12N+ 1 98.0964 0.31
  107.0854 C8H11+ 1 107.0855 -1
  109.1013 C8H13+ 1 109.1012 0.78
  110.0965 C7H12N+ 1 110.0964 0.46
  112.0758 C6H10NO+ 1 112.0757 0.69
  120.0809 C8H10N+ 1 120.0808 1.34
  122.0965 C8H12N+ 1 122.0964 0.34
  124.1123 C8H14N+ 1 124.1121 1.7
  133.1015 C10H13+ 1 133.1012 2.25
  134.0965 C9H12N+ 1 134.0964 0.21
  136.1123 C9H14N+ 1 136.1121 1.32
  138.0913 C8H12NO+ 1 138.0913 -0.18
  138.1278 C9H16N+ 1 138.1277 0.19
  148.1122 C10H14N+ 1 148.1121 0.71
  150.0913 C9H12NO+ 1 150.0913 -0.17
  150.1278 C10H16N+ 1 150.1277 0.78
  152.1068 C9H14NO+ 1 152.107 -1.49
  152.1434 C10H18N+ 1 152.1434 0.26
  162.0913 C10H12NO+ 1 162.0913 -0.32
  162.1276 C11H16N+ 1 162.1277 -0.94
  164.1071 C10H14NO+ 1 164.107 0.79
  166.1228 C10H16NO+ 1 166.1226 1.15
  176.1071 C11H14NO+ 1 176.107 0.57
  176.1434 C12H18N+ 1 176.1434 -0.09
  178.1233 C11H16NO+ 1 178.1226 3.57
  178.1587 C12H20N+ 1 178.159 -1.87
  188.1429 C13H18N+ 1 188.1434 -2.38
  190.1228 C12H16NO+ 1 190.1226 0.83
  190.1593 C13H20N+ 1 190.159 1.43
  204.1381 C13H18NO+ 1 204.1383 -1.03
  204.1747 C14H22N+ 1 204.1747 -0.1
  218.1542 C14H20NO+ 1 218.1539 1.02
  220.1699 C14H22NO+ 1 220.1696 1.21
  230.154 C15H20NO+ 1 230.1539 0.33
  231.1858 C15H23N2+ 1 231.1856 1.1
  232.1697 C15H22NO+ 1 232.1696 0.66
  247.1806 C15H23N2O+ 1 247.1805 0.46
  249.1962 C15H25N2O+ 1 249.1961 0.42
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  70.065 2891.7 9
  81.0698 1191.1 3
  82.0652 1159.2 3
  84.0808 7658.6 25
  93.0698 3408.2 11
  95.0856 1743.8 5
  96.0808 12035.9 40
  98.0601 19051.3 63
  98.0965 6526.9 21
  107.0854 1559 5
  109.1013 1321.5 4
  110.0965 20755 69
  112.0758 20751.5 69
  120.0809 4079.7 13
  122.0965 6871.7 22
  124.1123 2604.6 8
  133.1015 1459.2 4
  134.0965 6379.3 21
  136.1123 10444 34
  138.0913 2298.4 7
  138.1278 6730.7 22
  148.1122 80157.5 267
  150.0913 2258.1 7
  150.1278 39401.4 131
  152.1068 1928.6 6
  152.1434 12040.2 40
  162.0913 2141.8 7
  162.1276 3048.3 10
  164.1071 2836.4 9
  166.1228 4251.2 14
  176.1071 26950.6 89
  176.1434 4068.4 13
  178.1233 2177.1 7
  178.1587 1746 5
  188.1429 1247.5 4
  190.1228 11528.5 38
  190.1593 3103.9 10
  204.1381 4457 14
  204.1747 1900.9 6
  218.1542 6629.8 22
  220.1699 4950.6 16
  230.154 1740.2 5
  231.1858 2485.3 8
  232.1697 5805.9 19
  247.1806 45813.3 152
  249.1962 299289.8 999
//