MassBank Record: UF408404



 Diazepam; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF408404
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4084

CH$NAME: Diazepam CH$NAME: 7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H13ClN2O CH$EXACT_MASS: 284.0716 CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: CHEBI 49575 CH$LINK: KEGG C06948 CH$LINK: PUBCHEM CID:3016 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2908
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.416 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1381 MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0kz0000000-2b62dea3c793e2686145 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0543 C7H7+ 1 91.0542 0.55 104.05 C7H6N+ 1 104.0495 4.77 105.0336 C7H5O+ 2 105.0335 1.05 118.0654 C8H8N+ 1 118.0651 2.12 119.0734 C8H9N+ 1 119.073 3.8 125.0154 C7H6Cl+ 1 125.0153 1.53 141.0342 C7H8ClN+ 2 141.034 1.47 152.0265 C8H7ClN+ 1 152.0262 2.18 154.042 C8H9ClN+ 2 154.0418 1.37 167.0135 C8H6ClNO+ 1 167.0132 1.78 172.0634 C10H8N2O+ 1 172.0631 1.57 179.0374 C9H8ClN2+ 2 179.0371 1.89 180.0214 C9H7ClNO+ 1 180.0211 1.72 182.0369 C9H9ClNO+ 1 182.0367 1.22 193.0889 C14H11N+ 1 193.0886 1.32 194.0973 C14H12N+ 1 194.0964 4.27 204.0813 C15H10N+ 1 204.0808 2.44 206.0844 C14H10N2+ 1 206.0838 2.85 207.0322 C10H8ClN2O+ 1 207.032 0.98 216.0581 C13H11ClN+ 1 216.0575 3.21 220.0998 C15H12N2+ 1 220.0995 1.47 221.1077 C15H13N2+ 1 221.1073 1.8 222.1154 C15H14N2+ 1 222.1151 1.16 226.0421 C14H9ClN+ 1 226.0418 1.49 227.0504 C14H10ClN+ 1 227.0496 3.22 228.0577 C14H11ClN+ 1 228.0575 1.05 230.0737 C14H13ClN+ 1 230.0731 2.59 240.0581 C15H11ClN+ 1 240.0575 2.86 241.0531 C14H10ClN2+ 1 241.0527 1.52 242.0608 C14H11ClN2+ 1 242.0605 0.94 243.0684 C14H12ClN2+ 1 243.0684 0.24 249.1025 C16H13N2O+ 1 249.1022 1 250.1098 C16H14N2O+ 1 250.1101 -0.96 255.0689 C15H12ClN2+ 1 255.0684 2.19 256.0768 C15H13ClN2+ 1 256.0762 2.35 257.0843 C15H14ClN2+ 1 257.084 1.33 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 91.0543 34885.3 6 104.05 9431.5 1 105.0336 640507.4 113 118.0654 18219.7 3 119.0734 10153.2 1 125.0154 11858.6 2 141.0342 21534.3 3 152.0265 24177.4 4 154.042 2528046 448 167.0135 219655.8 38 172.0634 68637.2 12 179.0374 138128.1 24 180.0214 213714.1 37 182.0369 1625663.1 288 193.0889 624532.1 110 194.0973 12648.1 2 204.0813 39055.7 6 206.0844 12333.5 2 207.0322 32121.9 5 216.0581 31528.9 5 220.0998 103275.3 18 221.1077 287701 51 222.1154 2109823 374 226.0421 29361.8 5 227.0504 36198.8 6 228.0577 1847951 327 230.0737 24775.3 4 240.0581 38117.8 6 241.0531 50475.5 8 242.0608 23275 4 243.0684 18793.1 3 249.1025 10857.9 1 250.1098 27682.6 4 255.0689 94508 16 256.0768 51730.3 9 257.0843 5634289.5 999 //