ACCESSION: MSBNK-Athens_Univ-AU152706
RECORD_TITLE: Clomipramine; LC-ESI-QTOF; MS2; CE: RAMP 21.9-32.9 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1527

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$EXACT_MASS: 314.1549764
CH$SMILES: CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 21.9-32.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.244 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 315.1629
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1623
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-052r-9010000000-77a0afe2d49df71431d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0644 C3H8N+ 1 58.0651 -12.27
  59.0676 C2[13]CH8N+ 1 59.069 -24.6
  86.0966 C5H12N+ 1 86.0964 1.86
  87.0992 C4[13]CH12N+ 1 87.1003 -13.2
  220.1115 C16H14N+ 1 220.1121 -2.42
  227.0492 C14H10ClN+ 1 227.0496 -2.08
  229.0462 C14H10[37]ClN+ 1 229.0472 -4.38
  235.1353 C17H17N+ 1 235.1356 -1.2
  242.0732 C15H13ClN+ 1 242.0731 0.21
  243.0764 C14[13]CH13ClN+ 1 243.077 -2.65
  244.0701 C15H13[37]ClN+ 1 244.0707 -2.34
  270.1046 C17H17ClN+ 1 270.1044 0.71
  271.1074 C16[13]CH17ClN+ 1 271.1083 -3.21
  272.1016 C17H17[37]ClN+ 1 272.102 -1.45
  315.1633 C19H24ClN2+ 1 315.1623 3.4
  316.1658 C18[13]CH24ClN2+ 1 316.1662 -1.05
  317.1601 C19H24[37]ClN2+ 1 317.1599 0.74
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0644 842712 769
  59.0676 22996 21
  86.0966 1093732 999
  87.0992 71268 65
  220.1115 16048 14
  227.0492 29452 26
  229.0462 5804 5
  235.1353 22340 20
  242.0732 119436 109
  243.0764 22356 20
  244.0701 36416 33
  270.1046 54516 49
  271.1074 10396 9
  272.1016 16540 15
  315.1633 104648 95
  316.1658 28216 25
  317.1601 36976 33
//