ACCESSION: MSBNK-UFZ-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
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$LINK: CHEMSPIDER
2908
CH$LINK: COMPTOX
DTXSID4020406
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 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$SPLASH: splash10-0a4i-0590000000-2b62dea3c793e2686145
PK$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
//
