ACCESSION: MSBNK-Eawag-EQ366908
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 150; 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 3669
CH$NAME: Clomipramine
CH$NAME: 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H23ClN2
CH$EXACT_MASS: 314.15498
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
CH$LINK: CAS
303-49-1
CH$LINK: CHEBI
47780
CH$LINK: KEGG
C06918
CH$LINK: PUBCHEM
CID:2801
CH$LINK: INCHIKEY
GDLIGKIOYRNHDA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2699
CH$LINK: COMPTOX
DTXSID6022844
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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1618
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1623
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$SPLASH: splash10-0a4i-9600000000-da861dd5252aaff30e89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.46
53.0387 C4H5+ 1 53.0386 1.76
56.0495 C3H6N+ 1 56.0495 1.15
57.0574 C3H7N+ 1 57.0573 1.04
58.0652 C3H8N+ 1 58.0651 0.94
62.0151 C5H2+ 1 62.0151 -0.35
63.023 C5H3+ 1 63.0229 0.69
65.0386 C5H5+ 1 65.0386 0.67
70.0652 C4H8N+ 1 70.0651 0.78
71.073 C4H9N+ 1 71.073 0.83
75.023 C6H3+ 1 75.0229 0.45
77.0386 C6H5+ 1 77.0386 -0.35
86.0965 C5H12N+ 1 86.0964 0.63
89.0386 C7H5+ 1 89.0386 0.71
90.0465 C7H6+ 1 90.0464 1.43
91.0543 C7H7+ 1 91.0542 0.92
95.0492 C3H10ClN+ 1 95.0496 -4.82
98.9996 C5H4Cl+ 1 98.9996 -0.14
102.0466 C8H6+ 1 102.0464 1.65
103.0543 C8H7+ 1 103.0542 1.2
105.0449 C6H5N2+ 1 105.0447 1.57
113.039 C9H5+ 1 113.0386 3.75
114.0465 C9H6+ 1 114.0464 1.3
115.0544 C9H7+ 1 115.0542 1.16
116.0496 C8H6N+ 1 116.0495 0.81
117.0573 C8H7N+ 1 117.0573 0.34
124.0077 C7H5Cl+ 1 124.0074 1.94
126.0463 C10H6+ 1 126.0464 -1.04
127.0417 C9H5N+ 1 127.0417 0.31
128.0496 C9H6N+ 1 128.0495 1.21
128.0621 C10H8+ 1 128.0621 0.14
129.0448 C8H5N2+ 1 129.0447 0.66
130.0653 C9H8N+ 1 130.0651 1.42
139.0544 C11H7+ 1 139.0542 1.17
140.0497 C10H6N+ 1 140.0495 1.39
140.062 C11H8+ 1 140.0621 -0.23
149.0156 C9H6Cl+ 1 149.0153 2.25
150.0466 C12H6+ 1 150.0464 1.52
151.0545 C12H7+ 1 151.0542 1.54
152.0623 C12H8+ 1 152.0621 1.37
153.0575 C11H7N+ 1 153.0573 1.24
163.0544 C13H7+ 1 163.0542 0.88
164.0622 C13H8+ 1 164.0621 1.09
165.0701 C13H9+ 1 165.0699 1.41
166.0654 C12H8N+ 1 166.0651 1.47
167.0732 C12H9N+ 1 167.073 1.31
168.0571 C9H11ClN+ 1 168.0575 -1.92
169.065 C9H12ClN+ 1 169.0653 -1.47
176.0623 C14H8+ 1 176.0621 1.47
177.0576 C13H7N+ 1 177.0573 1.46
177.0697 C14H9+ 1 177.0699 -0.94
178.0779 C14H10+ 1 178.0777 0.89
179.0606 C12H7N2+ 1 179.0604 1.2
179.0728 C13H9N+ 1 179.073 -0.84
180.081 C13H10N+ 1 180.0808 1.13
189.0576 C14H7N+ 1 189.0573 1.69
189.07 C15H9+ 1 189.0699 0.7
190.0653 C14H8N+ 1 190.0651 0.97
191.0731 C14H9N+ 1 191.073 0.99
192.081 C14H10N+ 1 192.0808 1.17
193.0888 C14H11N+ 1 193.0886 1.19
194.0602 C10H11ClN2+ 1 194.0605 -1.69
196.0522 C10H11ClNO+ 1 196.0524 -1.06
199.0311 C13H8Cl+ 1 199.0309 0.98
200.0266 C12H7ClN+ 1 200.0262 2.28
201.0345 C12H8ClN+ 1 201.034 2.4
203.0733 C15H9N+ 1 203.073 1.87
204.0811 C15H10N+ 1 204.0808 1.59
205.0889 C15H11N+ 1 205.0886 1.26
206.0967 C15H12N+ 1 206.0964 1.48
216.0812 C16H10N+ 1 216.0808 1.96
217.0889 C16H11N+ 1 217.0886 1.38
218.0966 C16H12N+ 1 218.0964 0.84
225.0344 C14H8ClN+ 1 225.034 1.7
226.042 C14H9ClN+ 1 226.0418 0.87
227.0504 C14H10ClN+ 1 227.0496 3.44
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
51.023 545404.4 2
53.0387 242962 1
56.0495 15538312 70
57.0574 1084634.4 4
58.0652 219400576 999
62.0151 397303.3 1
63.023 2180792.5 9
65.0386 2762922.8 12
70.0652 608241.2 2
71.073 2275140.8 10
75.023 800155.4 3
77.0386 556727.5 2
86.0965 1964058.6 8
89.0386 12262380 55
90.0465 1497564.8 6
91.0543 2476252.8 11
95.0492 1495159.4 6
98.9996 814081.8 3
102.0466 657765.4 2
103.0543 708262.6 3
105.0449 816014.2 3
113.039 406917.1 1
114.0465 478904.6 2
115.0544 5220169.5 23
116.0496 462388.5 2
117.0573 843935.7 3
124.0077 222636.8 1
126.0463 247003.9 1
127.0417 234491.5 1
128.0496 1543852.9 7
128.0621 503954.4 2
129.0448 787609.2 3
130.0653 1217818.2 5
139.0544 6868412.5 31
140.0497 4084792.5 18
140.062 624125.7 2
149.0156 221895.2 1
150.0466 960497.9 4
151.0545 484518.1 2
152.0623 3979763.2 18
153.0575 626785.8 2
163.0544 8462415 38
164.0622 8196290 37
165.0701 27812386 126
166.0654 7230095.5 32
167.0732 1094922 4
168.0571 3550869.8 16
169.065 1369117.9 6
176.0623 2325971 10
177.0576 2676513.2 12
177.0697 1427993.8 6
178.0779 6409127.5 29
179.0606 603890.1 2
179.0728 976007.4 4
180.081 1025399.7 4
189.0576 841900.3 3
189.07 1248950.1 5
190.0653 27612352 125
191.0731 46885452 213
192.081 5647854 25
193.0888 516489.3 2
194.0602 481510 2
196.0522 875974.5 3
199.0311 2178925.8 9
200.0266 1148426.9 5
201.0345 952209.8 4
203.0733 924666.1 4
204.0811 10507705 47
205.0889 680333 3
206.0967 904155.7 4
216.0812 525698.2 2
217.0889 1476599 6
218.0966 705475.6 3
225.0344 1962488.5 8
226.042 2157983.2 9
227.0504 406934.7 1
//
