ACCESSION: MSBNK-Eawag-EQ366903
RECORD_TITLE: Clomipramine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-052r-9000000000-3f1941447bc096ea9d73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  58.0652 C3H8N+ 1 58.0651 0.76
  71.073 C4H9N+ 1 71.073 0.27
  86.0964 C5H12N+ 1 86.0964 0.16
  206.0965 C15H12N+ 1 206.0964 0.17
  207.1047 C15H13N+ 1 207.1043 2.12
  220.1124 C16H14N+ 1 220.1121 1.52
  227.0498 C14H10ClN+ 1 227.0496 0.67
  234.1281 C17H16N+ 1 234.1277 1.73
  235.1358 C17H17N+ 1 235.1356 1.23
  242.0733 C15H13ClN+ 1 242.0731 0.89
  270.1046 C17H17ClN+ 1 270.1044 0.69
  315.1618 C19H24ClN2+ 1 315.1623 -1.37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 1866056.6 2
  58.0652 359806336 569
  71.073 1934107.5 3
  86.0964 631353984 999
  206.0965 779754.2 1
  207.1047 1470194.4 2
  220.1124 6872915.5 10
  227.0498 9028628 14
  234.1281 1875129 2
  235.1358 12473530 19
  242.0733 62408788 98
  270.1046 13981728 22
  315.1618 782687.9 1
//