ACCESSION: MSBNK-Eawag-EQ360704
RECORD_TITLE: Norclozapine; LC-ESI-QFT; MS2; CE: 60; 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 3607
CH$NAME: Norclozapine
CH$NAME: 3-chloro-6-piperazin-1-yl-5H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H17ClN4
CH$EXACT_MASS: 312.11417
CH$SMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
CH$LINK: CAS
6104-71-8
CH$LINK: CHEBI
64050
CH$LINK: PUBCHEM
CID:135409468
CH$LINK: INCHIKEY
JNNOSTQEZICQQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2718
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.1204
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1215
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$SPLASH: splash10-006x-1590000000-d5a4159fa1ca6b59e15a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
68.0494 C4H6N+ 1 68.0495 -0.82
70.065 C4H8N+ 1 70.0651 -1.37
71.0602 C3H7N2+ 1 71.0604 -1.75
85.0759 C4H9N2+ 1 85.076 -1.35
87.0917 C4H11N2+ 1 87.0917 0.06
90.0338 C6H4N+ 1 90.0338 -0.73
123.9947 C6H3ClN+ 1 123.9949 -1.15
126.0103 C6H5ClN+ 1 126.0105 -1.37
132.0682 C8H8N2+ 1 132.0682 -0.07
164.0488 C12H6N+ 1 164.0495 -4.18
181.0758 C12H9N2+ 1 181.076 -1.08
191.0603 C13H7N2+ 1 191.0604 -0.44
192.068 C13H8N2+ 1 192.0682 -1.25
194.0838 C13H10N2+ 1 194.0838 -0.1
195.0561 C9H10ClN3+ 1 195.0558 1.56
200.0259 C12H7ClN+ 1 200.0262 -1.07
206.0838 C14H10N2+ 1 206.0838 -0.14
207.0914 C14H11N2+ 1 207.0917 -1.18
208.0868 C13H10N3+ 1 208.0869 -0.64
208.0995 C14H12N2+ 1 208.0995 0.24
209.0709 C10H12ClN3+ 1 209.0714 -2.76
209.0945 C13H11N3+ 1 209.0947 -1.29
214.0413 C13H9ClN+ 1 214.0418 -2.21
215.036 C12H8ClN2+ 2 215.0371 -4.8
217.076 C15H9N2+ 1 217.076 -0.02
218.0837 C15H10N2+ 1 218.0838 -0.78
219.0665 C13H7N4+ 1 219.0665 -0.19
220.0869 C14H10N3+ 1 220.0869 -0.06
226.029 C13H7ClN2+ 1 226.0292 -0.83
226.0407 C15H4N3+ 2 226.04 3.21
227.0369 C13H8ClN2+ 1 227.0371 -0.85
228.0448 C13H9ClN2+ 1 228.0449 -0.21
229.0525 C13H10ClN2+ 1 229.0527 -0.67
232.099 C16H12N2+ 1 232.0995 -2.33
233.094 C15H11N3+ 1 233.0947 -3.17
234.1024 C15H12N3+ 1 234.1026 -0.74
235.1103 C15H13N3+ 1 235.1104 -0.38
239.037 C14H8ClN2+ 1 239.0371 -0.18
240.0445 C14H9ClN2+ 1 240.0449 -1.74
241.0525 C14H10ClN2+ 1 241.0527 -0.72
242.0606 C14H11ClN2+ 1 242.0605 0.22
243.0559 C13H10ClN3+ 1 243.0558 0.43
243.0678 C14H12ClN2+ 1 243.0684 -2.36
244.0635 C13H11ClN3+ 1 244.0636 -0.5
246.1025 C16H12N3+ 1 246.1026 -0.34
252.0443 C15H9ClN2+ 2 252.0449 -2.29
253.0405 C14H8ClN3+ 1 253.0401 1.67
253.0524 C15H10ClN2+ 1 253.0527 -1.08
254.0473 C14H9ClN3+ 1 254.048 -2.41
254.0604 C15H11ClN2+ 1 254.0605 -0.38
255.0558 C14H10ClN3+ 1 255.0558 -0.03
255.068 C15H12ClN2+ 1 255.0684 -1.5
256.0637 C14H11ClN3+ 1 256.0636 0.46
260.1178 C17H14N3+ 1 260.1182 -1.59
266.0478 C15H9ClN3+ 1 266.048 -0.49
267.0688 C16H12ClN2+ 1 267.0684 1.6
268.0631 C15H11ClN3+ 1 268.0636 -1.72
268.0762 C16H13ClN2+ 1 268.0762 0.2
269.0708 C15H12ClN3+ 1 269.0714 -2.33
270.079 C15H13ClN3+ 1 270.0793 -0.97
280.0634 C16H11ClN3+ 1 280.0636 -0.54
281.0711 C16H12ClN3+ 1 281.0714 -1.23
294.0786 C17H13ClN3+ 1 294.0793 -2.18
296.0946 C17H15ClN3+ 1 296.0949 -0.88
311.1059 C17H16ClN4+ 1 311.1058 0.32
313.1208 C17H18ClN4+ 1 313.1215 -2.08
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
56.0494 789992.2 5
68.0494 765909 5
70.065 33176790 235
71.0602 2628075.2 18
85.0759 941135.7 6
87.0917 329138.1 2
90.0338 1466258.5 10
123.9947 1572986.4 11
126.0103 188972.5 1
132.0682 330915.4 2
164.0488 301740.5 2
181.0758 308163.2 2
191.0603 2139616 15
192.068 140471328 999
194.0838 557212.6 3
195.0561 159686.6 1
200.0259 2644344 18
206.0838 758327.9 5
207.0914 381085.1 2
208.0868 308675.1 2
208.0995 427054.2 3
209.0709 2028534.6 14
209.0945 289870.8 2
214.0413 351308.3 2
215.036 344313.8 2
217.076 199921.9 1
218.0837 2301439.5 16
219.0665 917012.4 6
220.0869 1505084.1 10
226.029 4539490 32
226.0407 265399.1 1
227.0369 66177440 470
228.0448 1368040.5 9
229.0525 2914861.5 20
232.099 188015.2 1
233.094 332309 2
234.1024 1693489.6 12
235.1103 1684256.5 11
239.037 348248.1 2
240.0445 535588.5 3
241.0525 749111.4 5
242.0606 176974 1
243.0559 185381.2 1
243.0678 850940.4 6
244.0635 6409296 45
246.1025 933153.2 6
252.0443 227190.8 1
253.0405 650676.8 4
253.0524 11051187 78
254.0473 515739.8 3
254.0604 846167.9 6
255.0558 2814494.8 20
255.068 436222.3 3
256.0637 387472.7 2
260.1178 372648.8 2
266.0478 168346 1
267.0688 229384.1 1
268.0631 850438.4 6
268.0762 161768.6 1
269.0708 484838.7 3
270.079 98774080 702
280.0634 888271.5 6
281.0711 1192050.5 8
294.0786 465560.4 3
296.0946 16677868 118
311.1059 186147.4 1
313.1208 2396233.2 17
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