ACCESSION: MSBNK-Eawag-EA284113
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2841

CH$NAME: Clozapine
CH$NAME: 8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉ClN₄
CH$EXACT_MASS: 326.1298
CH$SMILES: C1(=Nc2c(Nc3c1cccc3)ccc(c2)Cl)N1CCN(CC1)C
CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
CH$LINK: CAS 5786-21-0
CH$LINK: CHEBI 3766
CH$LINK: KEGG C06924
CH$LINK: PUBCHEM CID:2818
CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442628
CH$LINK: COMPTOX DTXSID5022855

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 327.1383
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-0930000000-61c0f65f163824ddd594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.25
  82.0652 C5H8N+ 1 82.0651 0.78
  84.0808 C5H10N+ 1 84.0808 0.88
  85.0761 C4H9N2+ 1 85.076 1.36
  90.0339 C6H4N+ 1 90.0338 0.49
  98.9996 C5H4Cl+ 1 98.9996 0.16
  117.0572 C8H7N+ 1 117.0573 -0.43
  123.9949 C6H3ClN+ 1 123.9949 0.7
  126.0105 C6H5ClN+ 1 126.0105 0.21
  132.068 C8H8N2+ 1 132.0682 -1.28
  164.0495 C12H6N+ 1 164.0495 0.39
  165.0574 C12H7N+ 1 165.0573 0.42
  183.0681 C9H12ClN2+ 1 183.0684 -1.38
  191.0605 C13H7N2+ 1 191.0604 0.5
  192.0684 C13H8N2+ 1 192.0682 0.94
  193.0761 C13H9N2+ 1 193.076 0.23
  194.0839 C13H10N2+ 1 194.0838 0.47
  200.0262 C12H7ClN+ 1 200.0262 0.13
  205.0762 C14H9N2+ 1 205.076 0.76
  206.084 C14H10N2+ 1 206.0838 0.54
  207.0917 C14H11N2+ 1 207.0917 0.31
  208.0996 C14H12N2+ 1 208.0995 0.34
  209.0708 C10H12ClN3+ 1 209.0714 -3
  213.0344 C13H8ClN+ 1 213.034 2.17
  214.0419 C13H9ClN+ 1 214.0418 0.26
  215.0372 C12H8ClN2+ 1 215.0371 0.78
  217.0762 C15H9N2+ 1 217.076 0.72
  218.0839 C15H10N2+ 1 218.0838 0.23
  219.0664 C13H7N4+ 1 219.0665 -0.61
  220.087 C14H10N3+ 1 220.0869 0.35
  226.0293 C13H7ClN2+ 1 226.0292 0.14
  227.0371 C13H8ClN2+ 1 227.0371 0.25
  228.0448 C13H9ClN2+ 1 228.0449 -0.34
  229.0527 C13H10ClN2+ 1 229.0527 -0.05
  233.0951 C15H11N3+ 1 233.0947 1.34
  234.1026 C15H12N3+ 1 234.1026 0.28
  235.1105 C15H13N3+ 1 235.1104 0.39
  239.0371 C14H8ClN2+ 1 239.0371 0.12
  240.0448 C14H9ClN2+ 1 240.0449 -0.16
  241.0529 C14H10ClN2+ 1 241.0527 0.74
  246.1023 C16H12N3+ 1 246.1026 -1.07
  252.0448 C15H9ClN2+ 1 252.0449 -0.15
  253.0528 C15H10ClN2+ 1 253.0527 0.27
  254.0481 C14H9ClN3+ 1 254.048 0.43
  254.0607 C15H11ClN2+ 1 254.0605 0.6
  255.0562 C14H10ClN3+ 1 255.0558 1.62
  268.0638 C15H11ClN3+ 1 268.0636 0.74
  270.0792 C15H13ClN3+ 1 270.0793 -0.34
  280.0638 C16H11ClN3+ 1 280.0636 0.85
  294.0797 C17H13ClN3+ 1 294.0793 1.59
  296.0948 C17H15ClN3+ 1 296.0949 -0.44
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  58.0651 33903.4 18
  82.0652 5825.8 3
  84.0808 36066.5 19
  85.0761 4659.2 2
  90.0339 25471.3 13
  98.9996 6174.4 3
  117.0572 4161.5 2
  123.9949 45076 24
  126.0105 2896.4 1
  132.068 3641.1 1
  164.0495 46250.6 25
  165.0574 27607.5 14
  183.0681 7712.9 4
  191.0605 52150.2 28
  192.0684 1843989 999
  193.0761 10664.9 5
  194.0839 13277.9 7
  200.0262 34244.7 18
  205.0762 14519.1 7
  206.084 15096.2 8
  207.0917 14548.2 7
  208.0996 10665.7 5
  209.0708 12705.9 6
  213.0344 4011.4 2
  214.0419 4988.4 2
  215.0372 18715 10
  217.0762 7333.3 3
  218.0839 31907.3 17
  219.0664 12099 6
  220.087 24986 13
  226.0293 156066.7 84
  227.0371 76702.3 41
  228.0448 28150.8 15
  229.0527 6496.5 3
  233.0951 9662.5 5
  234.1026 34885 18
  235.1105 11635.9 6
  239.0371 11229.2 6
  240.0448 13635.1 7
  241.0529 8682.3 4
  246.1023 5160.5 2
  252.0448 8215.7 4
  253.0528 33509.8 18
  254.0481 15089.3 8
  254.0607 4789.8 2
  255.0562 6975.2 3
  268.0638 8378 4
  270.0792 73886.2 40
  280.0638 6085.4 3
  294.0797 5820.9 3
  296.0948 5464.4 2
//