ACCESSION: MSBNK-Eawag-EQ367602
RECORD_TITLE: Doxepine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-001i-1290000000-843ca75cae9c06d5a947
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.27
70.0651 C4H8N+ 1 70.0651 0.2
72.0807 C4H10N+ 1 72.0808 -0.36
84.0807 C5H10N+ 1 84.0808 -0.43
85.0885 C5H11N+ 1 85.0886 -0.83
86.0964 C5H12N+ 1 86.0964 0.05
91.0542 C7H7+ 1 91.0542 -0.29
105.0699 C8H9+ 1 105.0699 -0.25
107.0491 C7H7O+ 1 107.0491 -0.39
115.0542 C9H7+ 1 115.0542 -0.58
117.0698 C9H9+ 1 117.0699 -0.4
119.0492 C8H7O+ 1 119.0491 0.24
129.0698 C10H9+ 1 129.0699 -0.67
131.0491 C9H7O+ 1 131.0491 -0.39
141.0698 C11H9+ 1 141.0699 -0.4
142.0777 C11H10+ 1 142.0777 0.13
143.0855 C11H11+ 1 143.0855 -0.33
150.0913 C9H12NO+ 1 150.0913 -0.2
157.0649 C11H9O+ 1 157.0648 0.44
167.0857 C13H11+ 1 167.0855 1.28
173.12 C12H15N+ 1 173.1199 0.4
178.0775 C14H10+ 1 178.0777 -1.08
179.0855 C14H11+ 1 179.0855 0.07
181.1007 C14H13+ 1 181.1012 -2.47
186.1276 C13H16N+ 1 186.1277 -0.52
191.0852 C15H11+ 1 191.0855 -1.87
192.0936 C15H12+ 1 192.0934 1.4
193.1014 C15H13+ 1 193.1012 1.26
194.0726 C14H10O+ 1 194.0726 -0.08
195.0804 C14H11O+ 1 195.0804 -0.42
202.0778 C16H10+ 1 202.0777 0.24
207.0805 C15H11O+ 1 207.0804 0.28
207.1169 C16H15+ 1 207.1168 0.26
209.0961 C15H13O+ 1 209.0961 -0.15
217.1013 C17H13+ 1 217.1012 0.38
219.117 C17H15+ 1 219.1168 0.79
220.0883 C16H12O+ 1 220.0883 0.02
233.0962 C17H13O+ 1 233.0961 0.51
235.1118 C17H15O+ 1 235.1117 0.21
237.1276 C17H17O+ 1 237.1274 1.09
280.1695 C19H22NO+ 1 280.1696 -0.47
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
58.0651 67311504 102
70.0651 1068301.5 1
72.0807 1266356.9 1
84.0807 31619990 48
85.0885 1608582.5 2
86.0964 743449.3 1
91.0542 21043650 32
105.0699 937618.2 1
107.0491 160683232 244
115.0542 6112119.5 9
117.0698 27116458 41
119.0492 2437336.2 3
129.0698 9930391 15
131.0491 2617309.5 3
141.0698 16235627 24
142.0777 6667095.5 10
143.0855 1565301.6 2
150.0913 1069126.1 1
157.0649 1292163.9 1
167.0857 919501.1 1
173.12 1632455 2
178.0775 1185274.8 1
179.0855 3157666 4
181.1007 1082424.6 1
186.1276 2638779.2 4
191.0852 1412705.8 2
192.0936 979712.1 1
193.1014 1599567.8 2
194.0726 4753699 7
195.0804 8552254 13
202.0778 1272225.9 1
207.0805 9055940 13
207.1169 14268416 21
209.0961 7738131 11
217.1013 11382498 17
219.117 905330.2 1
220.0883 7184910 10
233.0962 914148.9 1
235.1118 137259104 209
237.1276 2215519.2 3
280.1695 655217664 999
//
