ACCESSION: MSBNK-Eawag-EQ366909
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0a4i-6900000000-efdead8e50e8b700d4bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 1.24
53.0387 C4H5+ 1 53.0386 1.57
56.0495 C3H6N+ 1 56.0495 1.15
57.0573 C3H7N+ 1 57.0573 0.87
58.0652 C3H8N+ 1 58.0651 0.94
62.0151 C5H2+ 1 62.0151 0.62
63.023 C5H3+ 1 63.0229 1.01
65.0387 C5H5+ 1 65.0386 1.13
70.0652 C4H8N+ 1 70.0651 1.49
71.073 C4H9N+ 1 71.073 0.69
72.984 C3H2Cl+ 1 72.984 1.18
75.023 C6H3+ 1 75.0229 0.58
76.0308 C6H4+ 1 76.0308 0.77
77.0386 C6H5+ 1 77.0386 0.43
78.0465 C6H6+ 1 78.0464 1.39
86.0152 C7H2+ 1 86.0151 0.8
89.0387 C7H5+ 1 89.0386 1.05
90.0465 C7H6+ 1 90.0464 0.87
91.0544 C7H7+ 1 91.0542 1.57
95.0492 C3H10ClN+ 1 95.0496 -4.3
98.9997 C5H4Cl+ 1 98.9996 0.97
102.0465 C8H6+ 1 102.0464 1.45
103.0544 C8H7+ 1 103.0542 1.68
105.0449 C6H5N2+ 1 105.0447 1.67
113.0387 C9H5+ 1 113.0386 1.09
114.0465 C9H6+ 1 114.0464 0.86
115.0544 C9H7+ 1 115.0542 1.16
116.0498 C8H6N+ 1 116.0495 2.36
117.0575 C8H7N+ 1 117.0573 1.36
122.9995 C7H4Cl+ 1 122.9996 -1.01
126.0464 C10H6+ 1 126.0464 0.23
127.0417 C9H5N+ 1 127.0417 0.23
128.0495 C9H6N+ 1 128.0495 0.11
128.062 C10H8+ 1 128.0621 -0.01
129.0448 C8H5N2+ 1 129.0447 0.51
129.0574 C9H7N+ 1 129.0573 0.54
130.0653 C9H8N+ 1 130.0651 1.03
139.0544 C11H7+ 1 139.0542 1.03
140.0496 C10H6N+ 1 140.0495 0.96
142.0653 C10H8N+ 1 142.0651 1.02
146.0602 C6H11ClN2+ 1 146.0605 -2.04
149.0152 C9H6Cl+ 1 149.0153 -0.1
150.0466 C12H6+ 1 150.0464 1.32
151.0544 C12H7+ 1 151.0542 1.08
152.0622 C12H8+ 1 152.0621 1.17
153.0574 C11H7N+ 1 153.0573 0.85
155.0607 C10H7N2+ 1 155.0604 2.23
162.0108 C9H5ClN+ 1 162.0105 1.52
163.0544 C13H7+ 1 163.0542 1.06
164.0622 C13H8+ 1 164.0621 0.72
165.0701 C13H9+ 1 165.0699 1.11
166.0653 C12H8N+ 1 166.0651 1.05
167.073 C12H9N+ 1 167.073 0.59
168.0571 C9H11ClN+ 1 168.0575 -1.98
169.065 C9H12ClN+ 1 169.0653 -1.82
170.0603 C8H11ClN2+ 1 170.0605 -1.46
176.0623 C14H8+ 1 176.0621 1.3
177.0577 C13H7N+ 1 177.0573 2.42
177.0701 C14H9+ 1 177.0699 1.2
178.0657 C13H8N+ 1 178.0651 3.34
178.0779 C14H10+ 1 178.0777 0.83
179.0608 C12H7N2+ 1 179.0604 2.6
179.073 C13H9N+ 1 179.073 0.28
180.0811 C13H10N+ 1 180.0808 1.58
183.0682 C9H12ClN2+ 1 183.0684 -0.83
189.0576 C14H7N+ 1 189.0573 1.37
189.0703 C15H9+ 1 189.0699 2.24
190.0653 C14H8N+ 1 190.0651 1.08
191.0731 C14H9N+ 1 191.073 0.99
192.0809 C14H10N+ 1 192.0808 0.8
194.0603 C10H11ClN2+ 1 194.0605 -1.07
196.0521 C10H11ClNO+ 1 196.0524 -1.47
199.031 C13H8Cl+ 1 199.0309 0.43
200.0269 C12H7ClN+ 1 200.0262 3.83
202.0652 C15H8N+ 1 202.0651 0.17
203.0733 C15H9N+ 1 203.073 1.82
204.0812 C15H10N+ 1 204.0808 1.83
216.0809 C16H10N+ 1 216.0808 0.44
217.0892 C16H11N+ 1 217.0886 2.58
225.0347 C14H8ClN+ 1 225.034 3.21
238.0418 C15H9ClN+ 1 238.0418 0.11
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.0152 1098628.9 11
51.023 1726430.6 17
53.0387 612475.3 6
56.0495 11313046 116
57.0573 986639.6 10
58.0652 96924096 999
62.0151 1108546 11
63.023 6387560 65
65.0387 3259244.2 33
70.0652 719589.6 7
71.073 652764 6
72.984 1022453.3 10
75.023 2161148.8 22
76.0308 120090.8 1
77.0386 1294628.1 13
78.0465 248317.5 2
86.0152 256830.2 2
89.0387 15134948 155
90.0465 1528742.5 15
91.0544 1981866.4 20
95.0492 1720026.8 17
98.9997 863079.1 8
102.0465 1471436.5 15
103.0544 738396.5 7
105.0449 1386652.6 14
113.0387 2465759 25
114.0465 454949.1 4
115.0544 9689845 99
116.0498 777083.1 8
117.0575 675918.7 6
122.9995 144878.5 1
126.0464 1424741.9 14
127.0417 845398.3 8
128.0495 1589954.2 16
128.062 1097887.5 11
129.0448 1007697.2 10
129.0574 134088 1
130.0653 498457.6 5
138.0467 1231682.5 12
139.0544 12424659 128
140.0496 8687903 89
142.0653 133624.5 1
146.0602 205774.9 2
149.0152 125198.3 1
150.0466 3665498.5 37
151.0544 1032250.7 10
152.0622 4761947.5 49
153.0574 743137.8 7
155.0607 522325.8 5
162.0108 216368.7 2
162.0468 1208637.375 12
163.0544 29189526 300
164.0497 5264447.5 54
164.0622 8331923.5 85
165.0583 1203498.25 12
165.0701 9178011 94
166.0653 2662070.8 27
167.073 410073.2 4
168.0571 3869778.5 39
169.065 3181513.5 32
170.0603 507179.3 5
176.0623 5884319.5 60
177.0577 2191768.5 22
177.0701 1427042 14
178.0657 1210068.9 12
178.0779 3220460.5 33
179.0608 1280973 13
179.073 210092.8 2
180.0811 234295.1 2
183.0682 166093 1
188.0497 2248577.5 23
189.0576 3790588 39
189.0703 1008115.5 10
190.0653 31935518 329
191.0731 14161698 145
192.0809 484732.2 4
194.0603 689559.1 7
196.0521 2098293.8 21
199.031 919579.6 9
200.0269 480384.4 4
202.0652 782895.6 8
203.0733 1941333.6 20
204.0812 5945443 61
216.0809 1226370 12
217.0892 832867.1 8
225.0347 580356.2 5
238.0418 126439.4 1
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