ACCESSION: MSBNK-Eawag-EA284106
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0006-0970000000-a58015260aaddb4245bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  82.0655 C5H8N+ 1 82.0651 4.93
  84.0809 C5H10N+ 1 84.0808 1.48
  85.0764 C4H9N2+ 1 85.076 4.76
  123.995 C6H3ClN+ 1 123.9949 0.86
  132.0678 C8H8N2+ 1 132.0682 -3.18
  164.05 C12H6N+ 1 164.0495 2.95
  191.0607 C13H7N2+ 1 191.0604 1.49
  192.0685 C13H8N2+ 1 192.0682 1.36
  194.0842 C13H10N2+ 1 194.0838 1.8
  200.0262 C12H7ClN+ 1 200.0262 0.13
  205.0759 C14H9N2+ 1 205.076 -0.75
  206.084 C14H10N2+ 1 206.0838 0.58
  207.0907 C14H11N2+ 1 207.0917 -4.61
  209.0707 C10H12ClN3+ 1 209.0714 -3.57
  215.036 C12H8ClN2+ 2 215.0371 -4.75
  217.0756 C15H9N2+ 1 217.076 -2.14
  218.0842 C15H10N2+ 1 218.0838 1.61
  219.0663 C13H7N4+ 1 219.0665 -0.97
  220.0877 C14H10N3+ 2 220.0869 3.75
  226.0295 C13H7ClN2+ 1 226.0292 1.07
  227.0372 C13H8ClN2+ 1 227.0371 0.65
  228.0449 C13H9ClN2+ 1 228.0449 -0.08
  229.0526 C13H10ClN2+ 1 229.0527 -0.27
  233.0949 C15H11N3+ 1 233.0947 0.73
  234.1027 C15H12N3+ 1 234.1026 0.45
  235.1105 C15H13N3+ 1 235.1104 0.56
  239.0371 C14H8ClN2+ 1 239.0371 0.28
  240.0456 C14H9ClN2+ 1 240.0449 3.18
  241.0532 C14H10ClN2+ 1 241.0527 1.98
  243.0667 C15H7N4+ 1 243.0665 0.73
  246.1037 C16H12N3+ 2 246.1026 4.45
  253.0534 C15H10ClN2+ 1 253.0527 2.72
  254.0486 C14H9ClN3+ 1 254.048 2.63
  268.0641 C15H11ClN3+ 1 268.0636 1.79
  270.0792 C15H13ClN3+ 1 270.0793 -0.08
  296.0948 C17H15ClN3+ 1 296.0949 -0.44
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0651 64846.6 23
  82.0655 11158.6 4
  84.0809 157716.1 56
  85.0764 14518.6 5
  123.995 33419.6 12
  132.0678 12514.2 4
  164.05 18284.8 6
  191.0607 57162.8 20
  192.0685 2778768.9 999
  194.0842 16281.9 5
  200.0262 57746.4 20
  205.0759 11615.6 4
  206.084 32478.1 11
  207.0907 17412.8 6
  209.0707 24158.2 8
  215.036 16624.6 5
  217.0756 9388.3 3
  218.0842 49430.5 17
  219.0663 22067.6 7
  220.0877 37953.5 13
  226.0295 165927.2 59
  227.0372 467149.4 167
  228.0449 36058.2 12
  229.0526 32769.2 11
  233.0949 12953.5 4
  234.1027 57558 20
  235.1105 38872.8 13
  239.0371 10308.6 3
  240.0456 31216.4 11
  241.0532 16996.9 6
  243.0667 12287 4
  246.1037 16305.6 5
  253.0534 81451.6 29
  254.0486 25636 9
  268.0641 24927.6 8
  270.0792 953379.2 342
  296.0948 120539 43
//