ACCESSION: MSBNK-Eawag-EQ367606
RECORD_TITLE: Doxepine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05ox-4920000000-e6f843926675f1d98789
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0228 C4H3+ 1 51.0229 -2.48
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 0.61
58.0651 C3H8N+ 1 58.0651 0.07
62.0148 C5H2+ 1 62.0151 -4.54
63.0228 C5H3+ 1 63.0229 -1.21
65.0386 C5H5+ 1 65.0386 -0.25
67.0541 C5H7+ 1 67.0542 -2.19
68.0495 C4H6N+ 1 68.0495 0.06
69.0334 C4H5O+ 1 69.0335 -1.32
69.0572 C4H7N+ 1 69.0573 -0.88
70.0651 C4H8N+ 1 70.0651 -0.08
71.0729 C4H9N+ 1 71.073 -0.71
72.0807 C4H10N+ 1 72.0808 -0.36
77.0385 C6H5+ 1 77.0386 -0.73
78.0463 C6H6+ 1 78.0464 -1.05
79.0542 C6H7+ 1 79.0542 -0.34
81.0335 C5H5O+ 1 81.0335 -0.01
82.0651 C5H8N+ 1 82.0651 0.17
84.0808 C5H10N+ 1 84.0808 0.29
85.0886 C5H11N+ 1 85.0886 0.34
89.0387 C7H5+ 1 89.0386 1.16
91.0542 C7H7+ 1 91.0542 0.26
94.0414 C6H6O+ 1 94.0413 0.78
95.0491 C6H7O+ 1 95.0491 0.09
102.0465 C8H6+ 1 102.0464 1.26
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.11
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.13
106.0416 C7H6O+ 1 106.0413 2.96
107.0491 C7H7O+ 1 107.0491 -0.01
109.0648 C7H9O+ 1 109.0648 0.35
115.0542 C9H7+ 1 115.0542 0.2
116.062 C9H8+ 1 116.0621 -0.19
117.0699 C9H9+ 1 117.0699 -0.14
119.0492 C8H7O+ 1 119.0491 0.75
127.0542 C10H7+ 1 127.0542 -0.21
128.062 C10H8+ 1 128.0621 -0.01
129.0699 C10H9+ 1 129.0699 -0.21
131.0492 C9H7O+ 1 131.0491 0.3
133.0647 C9H9O+ 1 133.0648 -0.91
139.0541 C11H7+ 1 139.0542 -0.84
141.0699 C11H9+ 1 141.0699 0.02
142.0777 C11H10+ 1 142.0777 0.27
143.0728 C10H9N+ 1 143.073 -0.84
143.0856 C11H11+ 1 143.0855 0.16
144.0568 C10H8O+ 1 144.057 -1.08
145.0649 C10H9O+ 1 145.0648 0.61
150.0457 C12H6+ 1 150.0464 -4.74
151.0542 C12H7+ 1 151.0542 -0.04
152.0621 C12H8+ 1 152.0621 0.19
153.0699 C12H9+ 1 153.0699 0.41
155.0604 C10H7N2+ 1 155.0604 0.36
157.0648 C11H9O+ 1 157.0648 -0.14
157.0886 C11H11N+ 1 157.0886 0.19
158.0967 C11H12N+ 1 158.0964 1.86
163.054 C13H7+ 1 163.0542 -1.57
164.0619 C13H8+ 1 164.0621 -0.68
165.07 C13H9+ 1 165.0699 0.5
166.0777 C13H10+ 1 166.0777 0.23
167.0855 C13H11+ 1 167.0855 0.08
168.057 C12H8O+ 1 168.057 0.02
169.0648 C12H9O+ 1 169.0648 -0.07
170.0966 C12H12N+ 1 170.0964 0.85
172.112 C12H14N+ 1 172.1121 -0.44
176.062 C14H8+ 1 176.0621 -0.12
177.0699 C14H9+ 1 177.0699 0.36
178.0777 C14H10+ 1 178.0777 0.21
179.0855 C14H11+ 1 179.0855 0.07
181.0647 C13H9O+ 1 181.0648 -0.34
181.1008 C14H13+ 1 181.1012 -2.3
189.0698 C15H9+ 1 189.0699 -0.19
190.0778 C15H10+ 1 190.0777 0.25
191.0855 C15H11+ 1 191.0855 0.02
192.0934 C15H12+ 1 192.0934 0.04
193.0649 C14H9O+ 1 193.0648 0.67
194.0727 C14H10O+ 1 194.0726 0.33
195.0803 C14H11O+ 1 195.0804 -0.78
200.0618 C16H8+ 1 200.0621 -1.31
201.0699 C16H9+ 1 201.0699 0.17
202.0777 C16H10+ 1 202.0777 0.19
203.0855 C16H11+ 1 203.0855 -0.08
204.0934 C16H12+ 1 204.0934 0.38
205.0649 C15H9O+ 1 205.0648 0.53
205.1015 C16H13+ 1 205.1012 1.67
206.0727 C15H10O+ 1 206.0726 0.41
206.1087 C16H14+ 1 206.109 -1.61
207.0806 C15H11O+ 1 207.0804 0.57
208.0887 C15H12O+ 1 208.0883 1.94
213.0696 C17H9+ 1 213.0699 -1.25
214.0774 C17H10+ 1 214.0777 -1.41
215.0856 C17H11+ 1 215.0855 0.48
216.0933 C17H12+ 1 216.0934 -0.38
217.1015 C17H13+ 1 217.1012 1.44
218.0727 C16H10O+ 1 218.0726 0.38
219.0805 C16H11O+ 1 219.0804 0.45
220.0883 C16H12O+ 1 220.0883 0.29
229.0761 C16H9N2+ 1 229.076 0.11
231.0803 C17H11O+ 1 231.0804 -0.57
233.0961 C17H13O+ 1 233.0961 0.08
234.1044 C17H14O+ 1 234.1039 1.89
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
50.015 838732.8 8
51.0228 780011.7 7
53.0386 12249428 124
55.0179 3251246.2 33
55.0542 465232.3 4
56.0495 1644908 16
58.0651 34856588 354
62.0148 147075.6 1
63.0228 749490.7 7
65.0386 6426741.5 65
67.0541 128076.4 1
68.0495 668003.9 6
69.0334 253592 2
69.0572 533158.4 5
70.0651 18170504 184
71.0729 720320.9 7
72.0807 1947578.1 19
77.0385 22868302 232
78.0463 217455.9 2
79.0542 64983808 661
81.0335 1706425.6 17
82.0651 2060432.2 20
84.0808 32685438 332
85.0886 1212313.9 12
89.0387 797962.7 8
91.0542 73880784 751
94.0414 271432.6 2
95.0491 32942066 335
102.0465 199001.7 2
103.0542 6588886 67
104.062 852996.6 8
105.0448 24649832 250
105.0699 3253196 33
106.0416 149705.9 1
107.0491 98176264 999
109.0648 139991.2 1
115.0542 86551584 880
116.062 1616813.2 16
117.0699 25966822 264
119.0492 1255741.2 12
127.0542 1390533.1 14
128.062 23751642 241
129.0699 15156690 154
131.0492 11354948 115
133.0647 574192.9 5
139.0541 598497.7 6
141.0699 39987536 406
142.0777 6307844.5 64
143.0728 206009.3 2
143.0856 126895.8 1
144.0568 485658.6 4
145.0649 2225531.5 22
150.0457 121701 1
151.0542 479676.9 4
152.0621 14736752 149
153.0699 2190036.5 22
155.0604 4741321 48
157.0648 723336.1 7
157.0886 424736.5 4
158.0967 247092.2 2
163.054 142955.8 1
164.0619 263416 2
165.07 62258772 633
166.0777 17834184 181
167.0855 11514607 117
168.057 2503836.8 25
169.0648 584138.4 5
170.0966 648167.9 6
172.112 141675 1
176.062 2916652.2 29
177.0699 4701538 47
178.0777 51731208 526
179.0855 11093447 112
181.0647 1977011.8 20
181.1008 129562.2 1
189.0698 7040184 71
190.0778 5854737 59
191.0855 37179696 378
192.0934 9774913 99
193.0649 2618045.2 26
194.0727 19160740 194
195.0803 629973.9 6
200.0618 811050.2 8
201.0699 2942825.2 29
202.0777 60825704 618
203.0855 7573627 77
204.0934 568009.1 5
205.0649 5232513 53
205.1015 893349.1 9
206.0727 217561.3 2
206.1087 150226 1
207.0806 4788728 48
208.0887 267126.6 2
213.0696 440178.4 4
214.0774 420433.2 4
215.0856 18842696 191
216.0933 2282908.5 23
217.1015 929588.7 9
218.0727 4072990 41
219.0805 22748008 231
220.0883 12725218 129
229.0761 2171273.8 22
231.0803 185028.2 1
233.0961 635783.9 6
234.1044 153663.3 1
//