ACCESSION: MSBNK-UFZ-WANA0162155BE0PH
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 284.071640716
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.925 min
MS$FOCUSED_ION: BASE_PEAK 372.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32794984
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0ukl-0890000000-c44696cbfaa887eac82d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0285 C2H4NO+ 1 58.0287 -4.14
91.0542 C7H7+ 1 91.0542 -0.13
104.0496 C7H6N+ 1 104.0495 0.91
105.0335 C7H5O+ 2 105.0335 -0.27
113.0157 C6H6Cl+ 1 113.0153 4.08
116.0495 C8H6N+ 1 116.0495 -0.12
117.0573 C8H7N+ 1 117.0573 -0.05
118.0651 C8H8N+ 1 118.0651 0.14
119.0729 C8H9N+ 1 119.073 -0.11
125.0154 C7H6Cl+ 1 125.0153 1.17
138.9944 C7H4ClO+ 1 138.9945 -0.56
140.0262 C7H7ClN+ 2 140.0262 0.16
141.0339 C7H8ClN+ 2 141.034 -0.28
144.0443 C9H6NO+ 2 144.0444 -0.9
146.0603 C9H8NO+ 2 146.06 1.62
147.0678 C9H9NO+ 2 147.0679 -0.16
150.0105 C8H5ClN+ 2 150.0105 0.21
152.0262 C8H7ClN+ 2 152.0262 0.3
154.0418 C8H9ClN+ 2 154.0418 -0.02
164.0259 C9H7ClN+ 2 164.0262 -1.48
167.0133 C8H6ClNO+ 1 167.0132 0.33
172.0631 C10H8N2O+ 1 172.0631 0.14
179.0371 C9H8ClN2+ 2 179.0371 0.24
180.021 C9H7ClNO+ 1 180.0211 -0.4
182.0367 C9H9ClNO+ 1 182.0367 -0.21
192.0806 C14H10N+ 1 192.0808 -1.13
193.0886 C14H11N+ 1 193.0886 0.16
194.0967 C14H12N+ 1 194.0964 1.58
204.0807 C15H10N+ 1 204.0808 -0.19
205.0885 C15H11N+ 1 205.0886 -0.47
206.0842 C14H10N2+ 1 206.0838 1.56
207.0326 C10H8ClN2O+ 1 207.032 3.26
216.0574 C13H11ClN+ 2 216.0575 -0.16
220.0989 C15H12N2+ 1 220.0995 -2.63
221.0834 C15H11NO+ 2 221.0835 -0.58
221.1074 C15H13N2+ 1 221.1073 0.22
222.1152 C15H14N2+ 1 222.1151 0.16
226.0419 C14H9ClN+ 1 226.0418 0.47
227.0496 C14H10ClN+ 1 227.0496 -0.19
228.0574 C14H11ClN+ 1 228.0575 -0.05
230.0731 C14H13ClN+ 1 230.0731 -0.1
240.0575 C15H11ClN+ 1 240.0575 0.04
241.0527 C14H10ClN2+ 1 241.0527 0.19
242.0606 C14H11ClN2+ 1 242.0605 0.45
243.0683 C14H12ClN2+ 1 243.0684 -0.11
250.1105 C16H14N2O+ 1 250.1101 1.72
255.0685 C15H12ClN2+ 1 255.0684 0.45
256.0766 C15H13ClN2+ 1 256.0762 1.53
257.0839 C15H14ClN2+ 1 257.084 -0.3
285.0789 C16H14ClN2O+ 1 285.0789 -0.2
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
58.0285 25435.9 22
91.0542 153275 136
104.0496 17983.3 16
105.0335 78313.6 69
113.0157 4237.2 3
116.0495 33944.4 30
117.0573 39400.7 35
118.0651 19544.1 17
119.0729 10766.5 9
125.0154 20272.1 18
138.9944 8112.4 7
140.0262 12955 11
141.0339 32436.3 28
144.0443 13178.1 11
146.0603 7642.2 6
147.0678 48771.4 43
150.0105 23811.1 21
152.0262 24586.5 21
154.0418 1120207 999
164.0259 6175.4 5
167.0133 94379 84
172.0631 139555.8 124
179.0371 111387 99
180.021 91991.3 82
182.0367 116803.2 104
192.0806 8811.9 7
193.0886 773297.6 689
194.0967 15185.6 13
204.0807 21990 19
205.0885 20471.5 18
206.0842 11371.6 10
207.0326 13085.1 11
216.0574 64374.5 57
220.0989 16226.9 14
221.0834 17255.6 15
221.1074 74416.7 66
222.1152 649627.8 579
226.0419 26023 23
227.0496 78355 69
228.0574 515329.4 459
230.0731 39616.8 35
240.0575 20713.8 18
241.0527 153109.9 136
242.0606 39742.4 35
243.0683 14199.1 12
250.1105 6237.7 5
255.0685 100743.6 89
256.0766 10533.1 9
257.0839 463397.1 413
285.0789 677539.4 604
//
