ACCESSION: MSBNK-Eawag-EQ367607
RECORD_TITLE: Doxepine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3676
CH$NAME: Doxepine
CH$NAME: Doxepin
CH$NAME: 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H21NO
CH$EXACT_MASS: 279.16231
CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
CH$LINK: CAS
1668-19-5
CH$LINK: CHEBI
4710
CH$LINK: KEGG
C06971
CH$LINK: PUBCHEM
CID:3158
CH$LINK: INCHIKEY
ODQWQRRAPPTVAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3046
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1689
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1696
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 1.9.6
PK$SPLASH: splash10-016r-4910000000-1ea8272c7a2859f70a82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.08
57.0573 C3H7N+ 1 57.0573 -0.71
58.0651 C3H8N+ 1 58.0651 -0.1
62.0149 C5H2+ 1 62.0151 -3.09
63.0229 C5H3+ 1 63.0229 -0.74
65.0386 C5H5+ 1 65.0386 0.05
67.0416 C4H5N+ 1 67.0417 -0.46
68.0495 C4H6N+ 1 68.0495 -0.23
69.0573 C4H7N+ 1 69.0573 -0.15
70.0651 C4H8N+ 1 70.0651 -0.37
71.073 C4H9N+ 1 71.073 0.69
72.0808 C4H10N+ 1 72.0808 0.2
75.0228 C6H3+ 1 75.0229 -1.15
76.0306 C6H4+ 1 76.0308 -1.86
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 -0.53
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 -0.14
82.0652 C5H8N+ 1 82.0651 0.54
84.0808 C5H10N+ 1 84.0808 0.05
89.0386 C7H5+ 1 89.0386 -0.3
91.0542 C7H7+ 1 91.0542 0.15
94.0414 C6H6O+ 1 94.0413 1
94.0652 C6H8N+ 1 94.0651 0.36
95.0491 C6H7O+ 1 95.0491 -0.01
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 -0.16
105.0447 C6H5N2+ 1 105.0447 0.24
106.0418 C7H6O+ 1 106.0413 4.66
107.0491 C7H7O+ 1 107.0491 -0.11
114.0464 C9H6+ 1 114.0464 0.42
115.0542 C9H7+ 1 115.0542 0.12
116.062 C9H8+ 1 116.0621 -0.19
117.0699 C9H9+ 1 117.0699 -0.23
126.0464 C10H6+ 1 126.0464 0.15
127.0543 C10H7+ 1 127.0542 0.34
128.062 C10H8+ 1 128.0621 -0.01
129.0449 C8H5N2+ 1 129.0447 1.13
129.0699 C10H9+ 1 129.0699 0.18
131.0492 C9H7O+ 1 131.0491 0.3
139.0542 C11H7+ 1 139.0542 -0.19
140.062 C11H8+ 1 140.0621 -0.37
141.0699 C11H9+ 1 141.0699 -0.12
142.0778 C11H10+ 1 142.0777 0.48
143.073 C10H9N+ 1 143.073 0.2
144.0569 C10H8O+ 1 144.057 -0.53
144.0809 C10H10N+ 1 144.0808 0.58
145.0649 C10H9O+ 1 145.0648 0.75
150.0465 C12H6+ 1 150.0464 0.92
151.0542 C12H7+ 1 151.0542 -0.37
152.0621 C12H8+ 1 152.0621 0.19
153.0697 C12H9+ 1 153.0699 -1.29
155.0603 C10H7N2+ 1 155.0604 -0.22
157.0649 C11H9O+ 1 157.0648 0.5
163.0539 C13H7+ 1 163.0542 -1.76
164.062 C13H8+ 1 164.0621 -0.5
165.0699 C13H9+ 1 165.0699 0.26
166.0777 C13H10+ 1 166.0777 -0.13
167.0855 C13H11+ 1 167.0855 -0.34
168.057 C12H8O+ 1 168.057 0.2
169.0648 C12H9O+ 1 169.0648 -0.24
175.0541 C14H7+ 1 175.0542 -0.61
176.0621 C14H8+ 1 176.0621 0.22
177.0699 C14H9+ 1 177.0699 0.02
178.0777 C14H10+ 1 178.0777 0.1
179.0605 C12H7N2+ 1 179.0604 0.81
179.0854 C14H11+ 1 179.0855 -0.54
181.0648 C13H9O+ 1 181.0648 0.1
187.0543 C15H7+ 1 187.0542 0.23
188.0615 C15H8+ 1 188.0621 -2.93
189.0699 C15H9+ 1 189.0699 -0.04
190.0777 C15H10+ 1 190.0777 -0.06
191.0855 C15H11+ 1 191.0855 -0.19
192.057 C14H8O+ 1 192.057 0.12
192.0932 C15H12+ 1 192.0934 -0.69
193.0648 C14H9O+ 1 193.0648 0.04
194.0726 C14H10O+ 1 194.0726 -0.08
195.0806 C14H11O+ 1 195.0804 0.97
196.0521 C13H8O2+ 1 196.0519 1.17
200.0621 C16H8+ 1 200.0621 0.14
201.0699 C16H9+ 1 201.0699 -0.08
202.0777 C16H10+ 1 202.0777 0.04
203.0855 C16H11+ 1 203.0855 -0.03
204.0938 C16H12+ 1 204.0934 1.95
205.0649 C15H9O+ 1 205.0648 0.43
207.0804 C15H11O+ 1 207.0804 -0.44
213.0699 C17H9+ 1 213.0699 0.11
214.0772 C17H10+ 1 214.0777 -2.16
215.0856 C17H11+ 1 215.0855 0.48
216.0933 C17H12+ 1 216.0934 -0.15
218.0727 C16H10O+ 1 218.0726 0.15
219.0805 C16H11O+ 1 219.0804 0.27
220.088 C16H12O+ 1 220.0883 -1.39
229.0761 C16H9N2+ 1 229.076 0.11
231.0808 C17H11O+ 1 231.0804 1.64
233.0957 C17H13O+ 1 233.0961 -1.72
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
50.0151 4203988 37
51.0229 3340053.2 30
53.0386 18689242 168
55.0179 4378366.5 39
55.0542 427568.2 3
56.0495 1609888.8 14
57.0573 355985.7 3
58.0651 25823966 232
62.0149 219496.9 1
63.0229 2806642.2 25
65.0386 23386546 210
67.0416 544023.8 4
68.0495 1576525.1 14
69.0573 834450.3 7
70.0651 9064462 81
71.073 234198.2 2
72.0808 615677.2 5
75.0228 235973.9 2
76.0306 130380.4 1
77.0385 36525184 328
78.0464 1213929 10
79.0542 30419498 273
81.0335 2755845 24
82.0652 1131411.6 10
84.0808 10740895 96
89.0386 5178614.5 46
91.0542 64857856 583
94.0414 751719.6 6
94.0652 115113.7 1
95.0491 54155824 487
102.0464 1501996.8 13
103.0542 6816636.5 61
105.0447 39439912 354
106.0418 229056 2
107.0491 18452528 166
114.0464 436157.8 3
115.0542 104358528 939
116.062 2429992.2 21
117.0699 5376458.5 48
126.0464 646588.4 5
127.0543 2529491.8 22
128.062 32792046 295
129.0449 151262 1
129.0699 2937592.5 26
131.0492 3867084.2 34
139.0542 3187731.8 28
140.062 614357.6 5
141.0699 21130090 190
142.0778 543061.2 4
143.073 193873.6 1
144.0569 227469.1 2
144.0809 131347.3 1
145.0649 2397726.2 21
150.0465 431728.9 3
151.0542 2206400.8 19
152.0621 33933052 305
153.0697 1288487.2 11
155.0603 5397984.5 48
157.0649 130514.3 1
163.0539 1445478.2 13
164.062 3576898.2 32
165.0699 111022096 999
166.0777 4548440.5 40
167.0855 736945.4 6
168.057 4682177.5 42
169.0648 3641688 32
175.0541 618309.2 5
176.0621 12043422 108
177.0699 8785175 79
178.0777 44126124 397
179.0605 1386927.2 12
179.0854 1194857.4 10
181.0648 908846.1 8
187.0543 469351.9 4
188.0615 246836.4 2
189.0699 31112944 279
190.0777 19510976 175
191.0855 25964746 233
192.057 185036.4 1
192.0932 778200.7 7
193.0648 1807660.8 16
194.0726 2204222 19
195.0806 170515.1 1
196.0521 482448 4
200.0621 9831352 88
201.0699 11976739 107
202.0777 36930444 332
203.0855 2161980.8 19
204.0938 119736.3 1
205.0649 5859522.5 52
207.0804 529184.7 4
213.0699 3568330.5 32
214.0772 1122978.4 10
215.0856 18631178 167
216.0933 141974.4 1
218.0727 7288933 65
219.0805 7855059.5 70
220.088 578392.7 5
229.0761 1771756.4 15
231.0808 155584.1 1
233.0957 133563.2 1
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