ACCESSION: MSBNK-Eawag-EA284107
RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0006-0930000000-3ccfd048a34fdb4f594f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.61
84.0808 C5H10N+ 1 84.0808 0.05
90.0338 C6H4N+ 1 90.0338 -0.06
98.9993 C5H4Cl+ 1 98.9996 -2.77
123.9949 C6H3ClN+ 1 123.9949 0.22
126.0103 C6H5ClN+ 1 126.0105 -1.37
132.0689 C8H8N2+ 1 132.0682 5
164.0493 C12H6N+ 1 164.0495 -1.07
165.0574 C12H7N+ 1 165.0573 0.36
183.0682 C9H12ClN2+ 1 183.0684 -0.61
191.0605 C13H7N2+ 1 191.0604 0.76
192.0683 C13H8N2+ 1 192.0682 0.47
193.0755 C13H9N2+ 1 193.076 -2.82
194.0837 C13H10N2+ 1 194.0838 -0.72
200.0261 C12H7ClN+ 1 200.0262 -0.32
205.0763 C14H9N2+ 1 205.076 1.34
206.0832 C14H10N2+ 1 206.0838 -3.3
207.0917 C14H11N2+ 1 207.0917 0.07
208.0986 C14H12N2+ 1 208.0995 -4.52
209.0712 C10H12ClN3+ 1 209.0714 -1.18
213.0331 C13H8ClN+ 2 213.034 -4.26
214.0418 C13H9ClN+ 1 214.0418 -0.06
215.0371 C12H8ClN2+ 1 215.0371 0.22
217.0758 C15H9N2+ 1 217.076 -0.85
218.0839 C15H10N2+ 1 218.0838 0.23
219.0675 C13H7N4+ 2 219.0665 4.46
220.0869 C14H10N3+ 1 220.0869 -0.11
226.0292 C13H7ClN2+ 1 226.0292 -0.03
227.0369 C13H8ClN2+ 1 227.0371 -0.54
228.045 C13H9ClN2+ 1 228.0449 0.36
229.0531 C13H10ClN2+ 1 229.0527 1.91
234.1024 C15H12N3+ 1 234.1026 -0.57
235.1093 C15H13N3+ 1 235.1104 -4.5
240.0437 C14H9ClN2+ 2 240.0449 -4.78
241.0537 C14H10ClN2+ 1 241.0527 4.01
252.0444 C15H9ClN2+ 1 252.0449 -1.78
253.0537 C15H10ClN2+ 1 253.0527 4.1
254.0482 C14H9ClN3+ 1 254.048 1.1
255.0552 C14H10ClN3+ 1 255.0558 -2.26
268.0638 C15H11ClN3+ 1 268.0636 0.85
270.0793 C15H13ClN3+ 1 270.0793 0.11
296.0953 C17H15ClN3+ 1 296.0949 1.31
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.0651 56386.7 18
84.0808 64453.1 20
90.0338 54997.7 17
98.9993 19898 6
123.9949 79392.5 25
126.0103 7965.6 2
132.0689 9461.1 3
164.0493 69921.9 22
165.0574 61380.3 19
183.0682 20641.7 6
191.0605 107943.6 35
192.0683 3067721.5 999
193.0755 11449.5 3
194.0837 24050.9 7
200.0261 71276.8 23
205.0763 19927.6 6
206.0832 26109.6 8
207.0917 26783.7 8
208.0986 19292.8 6
209.0712 13915.1 4
213.0331 9199.7 2
214.0418 11281.9 3
215.0371 41105.2 13
217.0758 22217.6 7
218.0839 55937.8 18
219.0675 22331 7
220.0869 45635.1 14
226.0292 285448.7 92
227.0369 139188.5 45
228.045 45980.6 14
229.0531 13023.5 4
234.1024 61028.7 19
235.1093 14620.8 4
240.0437 22163.8 7
241.0537 15483.4 5
252.0444 18041.8 5
253.0537 46225.6 15
254.0482 30767.5 10
255.0552 10201.6 3
268.0638 23522.5 7
270.0793 139531.8 45
296.0953 12456.3 4
//