ACCESSION: MSBNK-CASMI_2016-SM861001
RECORD_TITLE: Clozapine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8610
CH$NAME: Clozapine
CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H19ClN4
CH$EXACT_MASS: 326.12982
CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
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: PUBCHEM
CID:135398737
CH$LINK: INCHIKEY
QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2716
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.037 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1368
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
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 2.3.1
PK$SPLASH: splash10-00fr-1096000000-229da338022a3acb9055
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0653 C3H8N+ 1 58.0651 3.02
82.0651 C5H8N+ 1 82.0651 0.15
84.0808 C5H10N+ 1 84.0808 0.12
85.076 C4H9N2+ 1 85.076 0.02
99.0917 C5H11N2+ 1 99.0917 0.07
191.0603 C13H7N2+ 1 191.0604 -0.53
192.0681 C13H8N2+ 1 192.0682 -0.35
200.0261 C12H7ClN+ 1 200.0262 -0.46
206.0839 C14H10N2+ 1 206.0838 0.33
218.0837 C15H10N2+ 1 218.0838 -0.6
220.0871 C14H10N3+ 1 220.0869 0.71
226.0292 C13H7ClN2+ 1 226.0292 -0.1
227.0371 C13H8ClN2+ 1 227.0371 -0.01
228.045 C13H9ClN2+ 1 228.0449 0.48
229.0528 C13H10ClN2+ 1 229.0527 0.57
234.1027 C15H12N3+ 1 234.1026 0.73
235.1104 C15H13N3+ 1 235.1104 -0.16
241.053 C14H10ClN2+ 1 241.0527 1.14
243.0686 C14H12ClN2+ 1 243.0684 1.17
244.0637 C13H11ClN3+ 1 244.0636 0.52
246.1031 C16H12N3+ 1 246.1026 2.33
253.0527 C15H10ClN2+ 1 253.0527 0.02
254.0607 C15H11ClN2+ 1 254.0605 0.76
255.0559 C14H10ClN3+ 1 255.0558 0.61
268.0631 C15H11ClN3+ 1 268.0636 -1.78
270.0793 C15H13ClN3+ 1 270.0793 0.09
281.0716 C16H12ClN3+ 1 281.0714 0.45
296.0951 C17H15ClN3+ 1 296.0949 0.53
327.1372 C18H20ClN4+ 1 327.1371 0.31
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
58.0653 1808969.1 9
82.0651 353630.4 1
84.0808 28711334 155
85.076 1489974 8
99.0917 289198.6 1
191.0603 337635.8 1
192.0681 22980288 124
200.0261 340202.1 1
206.0839 460881.2 2
218.0837 448506.1 2
220.0871 492294.3 2
226.0292 742478.6 4
227.0371 17842286 96
228.045 762358.1 4
229.0528 1248421.9 6
234.1027 707852.7 3
235.1104 1295944.4 7
241.053 373296.4 2
243.0686 422602 2
244.0637 470362.7 2
246.1031 243284.9 1
253.0527 1807193.5 9
254.0607 302283 1
255.0559 1387368.4 7
268.0631 577090.1 3
270.0793 183964720 999
281.0716 461876.6 2
296.0951 15560370 84
327.1372 170068720 923
//
