ACCESSION: MSBNK-Eawag-EQ367603
RECORD_TITLE: Doxepine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-3940000000-053eb0b8a655ffc47644
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
57.0334 C3H5O+ 1 57.0335 -1.25
58.0651 C3H8N+ 1 58.0651 -0.1
65.0385 C5H5+ 1 65.0386 -1.79
69.0334 C4H5O+ 1 69.0335 -0.89
70.0651 C4H8N+ 1 70.0651 -0.51
71.073 C4H9N+ 1 71.073 0.27
72.0807 C4H10N+ 1 72.0808 -0.77
77.0384 C6H5+ 1 77.0386 -1.9
79.0542 C6H7+ 1 79.0542 -0.72
81.0335 C5H5O+ 1 81.0335 -0.14
82.0651 C5H8N+ 1 82.0651 -0.19
84.0808 C5H10N+ 1 84.0808 -0.07
85.0886 C5H11N+ 1 85.0886 -0.36
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 -0.54
103.0543 C8H7+ 1 103.0542 0.71
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.62
105.07 C8H9+ 1 105.0699 0.7
107.0491 C7H7O+ 1 107.0491 -0.39
114.0913 C6H12NO+ 1 114.0913 -0.27
115.0542 C9H7+ 1 115.0542 -0.06
117.0698 C9H9+ 1 117.0699 -0.31
119.0491 C8H7O+ 1 119.0491 0.07
121.0647 C8H9O+ 1 121.0648 -0.51
128.062 C10H8+ 1 128.0621 -0.72
129.0698 C10H9+ 1 129.0699 -0.36
131.0491 C9H7O+ 1 131.0491 -0.09
141.0699 C11H9+ 1 141.0699 -0.19
142.0777 C11H10+ 1 142.0777 0.13
143.0855 C11H11+ 1 143.0855 0.09
145.0647 C10H9O+ 1 145.0648 -0.42
150.0914 C9H12NO+ 1 150.0913 0.53
153.0698 C12H9+ 1 153.0699 -0.57
157.0648 C11H9O+ 1 157.0648 0.12
158.0966 C11H12N+ 1 158.0964 0.91
165.0698 C13H9+ 1 165.0699 -0.28
166.0777 C13H10+ 1 166.0777 0.17
167.0855 C13H11+ 1 167.0855 0.08
171.1044 C12H13N+ 1 171.1043 0.7
172.1121 C12H14N+ 1 172.1121 0.37
173.1199 C12H15N+ 1 173.1199 -0.01
174.1279 C12H16N+ 1 174.1277 1
176.1069 C11H14NO+ 1 176.107 -0.46
177.0698 C14H9+ 1 177.0699 -0.66
178.0777 C14H10+ 1 178.0777 -0.12
179.0855 C14H11+ 1 179.0855 -0.21
181.0649 C13H9O+ 1 181.0648 0.38
181.1011 C14H13+ 1 181.1012 -0.26
186.1277 C13H16N+ 1 186.1277 0.08
189.1146 C12H15NO+ 1 189.1148 -1.09
191.0855 C15H11+ 1 191.0855 -0.19
192.0933 C15H12+ 1 192.0934 -0.32
193.0647 C14H9O+ 1 193.0648 -0.37
193.1012 C15H13+ 1 193.1012 0.38
194.0727 C14H10O+ 1 194.0726 0.22
195.0805 C14H11O+ 1 195.0804 0.2
202.0777 C16H10+ 1 202.0777 -0.06
203.0855 C16H11+ 1 203.0855 -0.33
204.0934 C16H12+ 1 204.0934 0.33
205.1015 C16H13+ 1 205.1012 1.38
206.0729 C15H10O+ 1 206.0726 1.38
207.0805 C15H11O+ 1 207.0804 0.28
207.1169 C16H15+ 1 207.1168 0.26
209.0961 C15H13O+ 1 209.0961 0.04
215.0856 C17H11+ 1 215.0855 0.48
216.0932 C17H12+ 1 216.0934 -0.66
217.1013 C17H13+ 1 217.1012 0.38
218.1091 C17H14+ 1 218.109 0.31
219.0806 C16H11O+ 1 219.0804 0.54
219.1169 C17H15+ 1 219.1168 0.52
220.0883 C16H12O+ 1 220.0883 0.2
233.0961 C17H13O+ 1 233.0961 0.17
234.1039 C17H14O+ 1 234.1039 0.06
235.1118 C17H15O+ 1 235.1117 0.21
237.1276 C17H17O+ 1 237.1274 0.71
250.1225 C17H16NO+ 1 250.1226 -0.48
280.1696 C19H22NO+ 1 280.1696 0
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0386 542351 1
57.0334 563454.2 1
58.0651 78802632 266
65.0385 445299.4 1
69.0334 460469.5 1
70.0651 8454619 28
71.073 1208529.6 4
72.0807 2865086.2 9
77.0384 1237420 4
79.0542 6902961.5 23
81.0335 557192.9 1
82.0651 1065326 3
84.0808 77590072 261
85.0886 8392178 28
91.0542 47401704 160
95.0491 1731918.8 5
103.0543 536150.8 1
105.0335 1034675.4 3
105.0448 499717.9 1
105.07 2550450.8 8
107.0491 295927776 999
114.0913 582203.4 1
115.0542 28488606 96
117.0698 61435964 207
119.0491 7384147 24
121.0647 1304370 4
128.062 2180724 7
129.0698 29124044 98
131.0491 11368648 38
141.0699 40382176 136
142.0777 21912576 73
143.0855 4726921.5 15
145.0647 815516.9 2
150.0914 1184457.8 3
153.0698 711411.5 2
157.0648 3095145.2 10
158.0966 468802.6 1
165.0698 6303244.5 21
166.0777 3775176 12
167.0855 9246898 31
171.1044 704293.6 2
172.1121 752952.1 2
173.1199 4893325 16
174.1279 718878.4 2
176.1069 459174.3 1
177.0698 480802.1 1
178.0777 8046508.5 27
179.0855 17883510 60
181.0649 754896.6 2
181.1011 8089977 27
186.1277 2707560 9
189.1146 896331 3
191.0855 5280707.5 17
192.0933 9644596 32
193.0647 1200927.1 4
193.1012 3955121 13
194.0727 20573076 69
195.0805 23480552 79
202.0777 18325932 61
203.0855 586262.2 1
204.0934 525206 1
205.1015 1450416.6 4
206.0729 455273.3 1
207.0805 23397234 78
207.1169 25697508 86
209.0961 12212937 41
215.0856 2175042.5 7
216.0932 1663549.8 5
217.1013 29403520 99
218.1091 963250.8 3
219.0806 1940303.4 6
219.1169 848594.6 2
220.0883 38777520 130
233.0961 2361744.2 7
234.1039 1507840.5 5
235.1118 59128876 199
237.1276 700201.1 2
250.1225 522570.2 1
280.1696 64807036 218
//
