ACCESSION: MSBNK-NaToxAq-NA003469
RECORD_TITLE: Matrine; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0002-2970000000-6596e60ba5aa6a9c6823
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.72
69.0699 C5H9+ 1 69.0699 0.32
70.0651 C4H8N+ 1 70.0651 0.13
79.0543 C6H7+ 1 79.0542 1
81.07 C6H9+ 1 81.0699 0.98
82.0651 C5H8N+ 1 82.0651 0.2
84.0808 C5H10N+ 1 84.0808 0.81
91.0544 C7H7+ 1 91.0542 1.55
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 -0.22
95.0855 C7H11+ 1 95.0855 -0.73
96.0809 C6H10N+ 1 96.0808 0.82
97.0885 C6H11N+ 1 97.0886 -1.22
98.0601 C5H8NO+ 1 98.06 0.68
98.0965 C6H12N+ 1 98.0964 0.51
100.0754 C5H10NO+ 1 100.0757 -2.75
105.0699 C8H9+ 1 105.0699 0.56
106.0652 C7H8N+ 1 106.0651 0.37
107.0855 C8H11+ 1 107.0855 0.06
108.0808 C7H10N+ 1 108.0808 0.59
109.1014 C8H13+ 1 109.1012 2.18
110.0602 C6H8NO+ 1 110.06 1.65
110.0965 C7H12N+ 1 110.0964 0.6
112.0757 C6H10NO+ 1 112.0757 0.41
112.1124 C7H14N+ 1 112.1121 2.65
119.0852 C9H11+ 1 119.0855 -2.48
120.0809 C8H10N+ 1 120.0808 0.75
121.1014 C9H13+ 1 121.1012 2.18
122.0964 C8H12N+ 1 122.0964 0.19
123.1042 C8H13N+ 1 123.1043 -0.11
124.1122 C8H14N+ 1 124.1121 1.07
131.0857 C10H11+ 1 131.0855 1.01
134.0965 C9H12N+ 1 134.0964 0.68
136.0758 C8H10NO+ 1 136.0757 0.51
136.1123 C9H14N+ 1 136.1121 1.35
137.1202 C9H15N+ 1 137.1199 2.45
138.0919 C8H12NO+ 1 138.0913 3.93
138.1278 C9H16N+ 1 138.1277 0.55
145.1013 C11H13+ 1 145.1012 0.76
148.0758 C9H10NO+ 1 148.0757 0.9
148.1122 C10H14N+ 1 148.1121 0.74
149.12 C10H15N+ 1 149.1199 0.42
150.0917 C9H12NO+ 1 150.0913 2.5
150.1278 C10H16N+ 1 150.1277 0.61
152.1072 C9H14NO+ 1 152.107 1.35
152.1435 C10H18N+ 1 152.1434 0.59
162.091 C10H12NO+ 1 162.0913 -2.01
162.1281 C11H16N+ 1 162.1277 2.08
164.107 C10H14NO+ 1 164.107 0.14
166.123 C10H16NO+ 1 166.1226 1.88
174.1274 C12H16N+ 1 174.1277 -2.06
176.1071 C11H14NO+ 1 176.107 0.86
176.1435 C12H18N+ 1 176.1434 0.64
178.1229 C11H16NO+ 1 178.1226 1.62
178.1593 C12H20N+ 1 178.159 1.4
188.1429 C13H18N+ 1 188.1434 -2.37
190.1227 C12H16NO+ 1 190.1226 0.34
190.1593 C13H20N+ 1 190.159 1.58
202.1593 C14H20N+ 1 202.159 1.26
204.1385 C13H18NO+ 1 204.1383 0.97
204.1749 C14H22N+ 1 204.1747 1.3
218.1541 C14H20NO+ 1 218.1539 0.59
219.1857 C14H23N2+ 1 219.1856 0.77
220.1696 C14H22NO+ 1 220.1696 -0.12
221.2014 C14H25N2+ 1 221.2012 0.68
229.1694 C15H21N2+ 1 229.1699 -2.18
230.1538 C15H20NO+ 1 230.1539 -0.62
231.1855 C15H23N2+ 1 231.1856 -0.52
232.1703 C15H22NO+ 1 232.1696 2.99
247.1806 C15H23N2O+ 1 247.1805 0.4
249.1961 C15H25N2O+ 1 249.1961 -0.03
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
67.0541 1971.5 7
69.0699 1147.4 4
70.0651 6451.6 25
79.0543 3595.7 14
81.07 3062.6 12
82.0651 2729.5 10
84.0808 13280.9 53
91.0544 2968.8 11
93.0699 5585.4 22
94.0651 1242 4
95.0855 3317.5 13
96.0809 19409.8 78
97.0885 1084.3 4
98.0601 21249.8 85
98.0965 11335.7 45
100.0754 1200.1 4
105.0699 1901.7 7
106.0652 1646.4 6
107.0855 3500.4 14
108.0808 2942 11
109.1014 2025.9 8
110.0602 1581.1 6
110.0965 31134.6 125
112.0757 25968.7 104
112.1124 1357.1 5
119.0852 1994.6 8
120.0809 7947.8 31
121.1014 1651.7 6
122.0964 11433.8 46
123.1042 2306.8 9
124.1122 5455.8 21
131.0857 1755.2 7
134.0965 8380.7 33
136.0758 1899.9 7
136.1123 14179.5 57
137.1202 2168.8 8
138.0919 3034.9 12
138.1278 8966.9 36
145.1013 1449.9 5
148.0758 4950.7 19
148.1122 95610.9 384
149.12 3438.2 13
150.0917 4666.9 18
150.1278 50810.6 204
152.1072 1501.5 6
152.1435 14549.8 58
162.091 3841.5 15
162.1281 6144.4 24
164.107 4207.9 16
166.123 5105.6 20
174.1274 1667.2 6
176.1071 35506.8 142
176.1435 7029.7 28
178.1229 2902 11
178.1593 2284.6 9
188.1429 3081.9 12
190.1227 13385.9 53
190.1593 5554.6 22
202.1593 1133.4 4
204.1385 6068.7 24
204.1749 1164.3 4
218.1541 7765.9 31
219.1857 2074.3 8
220.1696 7755.8 31
221.2014 2008.2 8
229.1694 1494.2 6
230.1538 2077.9 8
231.1855 4109.4 16
232.1703 5601.2 22
247.1806 44548.6 179
249.1961 248162.3 999
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