ACCESSION: MSBNK-Eawag-EQ366907
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a4i-9310000000-194486cca11709cd1b80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.15
57.0573 C3H7N+ 1 57.0573 0.69
58.0652 C3H8N+ 1 58.0651 0.76
65.0386 C5H5+ 1 65.0386 0.21
70.0652 C4H8N+ 1 70.0651 0.49
71.073 C4H9N+ 1 71.073 0.69
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 1.14
103.0543 C8H7+ 1 103.0542 0.91
115.0544 C9H7+ 1 115.0542 1.85
117.0574 C8H7N+ 1 117.0573 0.76
125.0153 C7H6Cl+ 1 125.0153 0.77
128.0496 C9H6N+ 1 128.0495 0.82
130.0654 C9H8N+ 1 130.0651 1.88
139.0544 C11H7+ 1 139.0542 1.25
152.0623 C12H8+ 1 152.0621 1.37
163.0542 C13H7+ 1 163.0542 -0.04
164.062 C13H8+ 1 164.0621 -0.19
165.0701 C13H9+ 1 165.0699 1.29
166.0653 C12H8N+ 1 166.0651 0.99
167.0732 C12H9N+ 1 167.073 1.37
168.0572 C9H11ClN+ 1 168.0575 -1.33
176.0623 C14H8+ 1 176.0621 1.3
177.0576 C13H7N+ 1 177.0573 1.92
177.07 C14H9+ 1 177.0699 0.41
178.0779 C14H10+ 1 178.0777 1
179.0729 C13H9N+ 1 179.073 -0.06
179.0856 C14H11+ 1 179.0855 0.19
180.081 C13H10N+ 1 180.0808 1.25
181.0888 C13H11N+ 1 181.0886 0.99
190.0653 C14H8N+ 1 190.0651 0.81
191.0731 C14H9N+ 1 191.073 0.94
192.0809 C14H10N+ 1 192.0808 0.86
193.0891 C14H11N+ 1 193.0886 2.79
199.0311 C13H8Cl+ 1 199.0309 1.18
201.0342 C12H8ClN+ 1 201.034 1.25
204.0811 C15H10N+ 1 204.0808 1.59
205.0891 C15H11N+ 1 205.0886 2.53
206.0967 C15H12N+ 1 206.0964 1.43
207.1044 C15H13N+ 1 207.1043 0.91
212.0389 C14H9Cl+ 1 212.0387 0.99
217.0886 C16H11N+ 1 217.0886 -0.1
218.0969 C16H12N+ 1 218.0964 2.17
219.1044 C16H13N+ 1 219.1043 0.45
225.0342 C14H8ClN+ 1 225.034 0.76
226.0421 C14H9ClN+ 1 226.0418 1.4
227.0499 C14H10ClN+ 1 227.0496 1.2
238.0417 C15H9ClN+ 1 238.0418 -0.43
240.0572 C15H11ClN+ 1 240.0575 -1.26
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
56.0495 11301938 32
57.0573 969940.5 2
58.0652 351267648 999
65.0386 755076.4 2
70.0652 1015468.1 2
71.073 6481663.5 18
86.0965 13989526 39
89.0386 4517790 12
90.0465 1177608.8 3
91.0543 2260480.2 6
103.0543 759725.8 2
115.0544 928952.2 2
117.0574 1151906.4 3
125.0153 1027885 2
128.0496 825976.6 2
130.0654 1419232.6 4
139.0544 1004351.4 2
152.0623 1378654.2 3
163.0542 780115.1 2
164.062 1273507.2 3
165.0701 25582946 72
166.0653 3812636.5 10
167.0732 1273902.1 3
168.0572 532597.3 1
176.0623 733381.4 2
177.0576 1385994.5 3
177.07 845169.4 2
178.0779 5011133 14
179.0729 966896.5 2
179.0856 1785239.2 5
180.081 1198343.6 3
181.0888 533357.3 1
190.0653 7739344 22
191.0731 36914732 104
192.0809 31636116 89
193.0891 868474.5 2
199.0311 1924904 5
201.0342 4188877.5 11
204.0811 8320399 23
205.0891 1767291.5 5
206.0967 7464932.5 21
207.1044 619693.6 1
212.0389 466282.4 1
217.0886 786093.1 2
218.0969 1370262.1 3
219.1044 442783.1 1
225.0342 907805.9 2
226.0421 11912962 33
227.0499 9294660 26
238.0417 510337.9 1
240.0572 526116.8 1
//
