MassBank Record: UF408403



 Diazepam; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF408403
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 35; 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 35 (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: splash10-0az0000000-d6f262c29a34d822e0bb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0544 C7H7+ 1 91.0542 1.89 105.0336 C7H5O+ 2 105.0335 1.49 117.0578 C8H7N+ 1 117.0573 4.38 118.0652 C8H8N+ 1 118.0651 0.82 119.073 C8H9N+ 1 119.073 0.02 147.0683 C6H12ClN2+ 2 147.0684 -0.22 152.0264 C8H7ClN+ 2 152.0262 1.78 154.0421 C8H9ClN+ 1 154.0418 1.96 167.0136 C8H6ClNO+ 1 167.0132 2.24 172.0635 C10H8N2O+ 1 172.0631 2.28 179.0374 C9H8ClN2+ 2 179.0371 2.06 180.0215 C9H7ClNO+ 1 180.0211 2.48 182.037 C9H9ClNO+ 1 182.0367 1.64 193.089 C14H11N+ 1 193.0886 1.95 204.0812 C15H10N+ 1 204.0808 1.84 207.0327 C10H8ClN2O+ 1 207.032 3.63 216.0579 C13H11ClN+ 2 216.0575 1.93 220.1 C15H12N2+ 1 220.0995 2.24 221.1078 C15H13N2+ 1 221.1073 2.28 222.1155 C15H14N2+ 1 222.1151 1.71 226.0411 C14H9ClN+ 1 226.0418 -2.96 227.0496 C14H10ClN+ 1 227.0496 -0.14 228.0578 C14H11ClN+ 1 228.0575 1.65 230.0741 C14H13ClN+ 1 230.0731 4.19 240.0581 C15H11ClN+ 1 240.0575 2.54 241.0534 C14H10ClN2+ 1 241.0527 3.04 242.0608 C14H11ClN2+ 1 242.0605 1.32 243.0692 C14H12ClN2+ 1 243.0684 3.38 250.1101 C16H14N2O+ 1 250.1101 0.07 255.0691 C15H12ClN2+ 1 255.0684 2.85 256.0767 C15H13ClN2+ 1 256.0762 2 257.0845 C15H14ClN2+ 1 257.084 1.92 285.0795 C16H14ClN2O+ 1 285.0789 2.16 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 91.0544 31333.3 3 105.0336 561621.8 65 117.0578 10712 1 118.0652 12093.4 1 119.073 12283.7 1 147.0683 73564.1 8 152.0264 26660.6 3 154.0421 2169543.2 252 167.0136 203225.8 23 172.0635 53294.4 6 179.0374 105266.9 12 180.0215 179169.3 20 182.037 1343701.2 156 193.089 548289 63 204.0812 37398.6 4 207.0327 28739.5 3 216.0579 17249.5 2 220.1 76773 8 221.1078 246588.7 28 222.1155 1760557.2 205 226.0411 19221.7 2 227.0496 22031.3 2 228.0578 1551760.2 180 230.0741 23451.8 2 240.0581 25721.9 2 241.0534 42214 4 242.0608 26334.4 3 243.0692 21048.1 2 250.1101 19212.2 2 255.0691 67377.2 7 256.0767 51218.1 5 257.0845 4809023.5 560 285.0795 8570806 999 //