ACCESSION: MSBNK-Eawag-EQ366904
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4r-9010000000-c6b5c5a56ac456cd8845
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.97
58.0652 C3H8N+ 1 58.0651 0.76
71.073 C4H9N+ 1 71.073 0.83
86.0965 C5H12N+ 1 86.0964 0.4
91.0543 C7H7+ 1 91.0542 1.24
105.07 C8H9+ 1 105.0699 0.79
125.0155 C7H6Cl+ 1 125.0153 1.65
158.0966 C11H12N+ 1 158.0964 1.29
206.0969 C15H12N+ 1 206.0964 2.11
207.1045 C15H13N+ 1 207.1043 1.01
214.0417 C13H9ClN+ 1 214.0418 -0.58
220.1123 C16H14N+ 1 220.1121 1.25
227.0499 C14H10ClN+ 1 227.0496 1.02
234.1279 C17H16N+ 1 234.1277 0.74
235.1359 C17H17N+ 1 235.1356 1.44
240.0578 C15H11ClN+ 1 240.0575 1.53
242.0733 C15H13ClN+ 1 242.0731 0.94
254.0737 C16H13ClN+ 1 254.0731 2.43
270.1046 C17H17ClN+ 1 270.1044 0.69
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.0495 3021571.5 6
58.0652 481954752 999
71.073 4761666 9
86.0965 408577504 846
91.0543 685640.9 1
105.07 734530.3 1
125.0155 525327 1
158.0966 557851.3 1
206.0969 2603948.8 5
207.1045 8167392 16
214.0417 667382.5 1
220.1123 14265821 29
227.0499 46720744 96
234.1279 4302648.5 8
235.1359 8330254.5 17
240.0578 574632 1
242.0733 51422252 106
254.0737 1009877.6 2
270.1046 1920575.5 3
//
