ACCESSION: MSBNK-Eawag-EQ366906
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9010000000-98746d4db184914ce871
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 1.15
58.0652 C3H8N+ 1 58.0651 0.76
70.0652 C4H8N+ 1 70.0651 0.35
71.073 C4H9N+ 1 71.073 0.69
84.0808 C5H10N+ 1 84.0808 0.41
86.0965 C5H12N+ 1 86.0964 0.51
91.0543 C7H7+ 1 91.0542 0.59
103.0542 C8H7+ 1 103.0542 -0.16
125.0154 C7H6Cl+ 1 125.0153 1.17
130.0652 C9H8N+ 1 130.0651 0.57
144.0811 C10H10N+ 1 144.0808 1.97
158.0967 C11H12N+ 1 158.0964 1.48
165.0701 C13H9+ 1 165.0699 1.29
167.0732 C12H9N+ 1 167.073 1.37
178.0779 C14H10+ 1 178.0777 1
179.0858 C14H11+ 1 179.0855 1.69
180.0811 C13H10N+ 1 180.0808 1.75
190.0652 C14H8N+ 1 190.0651 0.5
191.073 C14H9N+ 1 191.073 0.52
192.0809 C14H10N+ 1 192.0808 0.86
194.0966 C14H12N+ 1 194.0964 1.05
201.0343 C12H8ClN+ 1 201.034 1.8
204.0811 C15H10N+ 1 204.0808 1.39
205.0887 C15H11N+ 1 205.0886 0.58
206.0967 C15H12N+ 1 206.0964 1.33
207.1045 C15H13N+ 1 207.1043 1.3
212.0391 C14H9Cl+ 1 212.0387 1.65
214.0422 C13H9ClN+ 1 214.0418 1.67
218.0967 C16H12N+ 1 218.0964 1.26
219.1046 C16H13N+ 1 219.1043 1.64
220.1124 C16H14N+ 1 220.1121 1.29
226.0421 C14H9ClN+ 1 226.0418 1.18
227.0499 C14H10ClN+ 1 227.0496 1.2
228.0576 C14H11ClN+ 1 228.0575 0.69
234.128 C17H16N+ 1 234.1277 1.34
240.0574 C15H11ClN+ 1 240.0575 -0.06
241.0654 C15H12ClN+ 1 241.0653 0.42
242.0733 C15H13ClN+ 1 242.0731 0.69
254.0734 C16H13ClN+ 1 254.0731 1.01
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0495 7344161.5 14
58.0652 505380416 999
70.0652 675368.1 1
71.073 8852260 17
84.0808 1174938.5 2
86.0965 94843336 187
91.0543 1330826.8 2
103.0542 616495.6 1
125.0154 1395444.6 2
130.0652 1006452.1 1
144.0811 608119.9 1
158.0967 705317.8 1
165.0701 5940577.5 11
167.0732 714816.7 1
178.0779 1189184.4 2
179.0858 1001320.4 1
180.0811 546170.9 1
190.0652 556644.3 1
191.073 4641007.5 9
192.0809 32540404 64
194.0966 594261.9 1
201.0343 2514028.5 4
204.0811 2029135.2 4
205.0887 983305.8 1
206.0967 11873761 23
207.1045 7124051.5 14
212.0391 840979.9 1
214.0422 994129 1
218.0967 894356.9 1
219.1046 563408.4 1
220.1124 8108498.5 16
226.0421 6715015.5 13
227.0499 73939632 146
228.0576 697265.6 1
234.128 3176554 6
240.0574 1086205.4 2
241.0654 678716.1 1
242.0733 5968394.5 11
254.0734 1509862.5 2
//
