ACCESSION: MSBNK-UFZ-WANA0162213166PH
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.936 min
MS$FOCUSED_ION: BASE_PEAK 372.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40472192
MS$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$SPLASH: splash10-0f6x-0950000000-acda4e489bfbf6cc725a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0285 C2H4NO+ 1 58.0287 -4.23
77.0386 C6H5+ 1 77.0386 0.28
79.0541 C6H7+ 1 79.0542 -1.71
89.0385 C7H5+ 1 89.0386 -1.08
91.0542 C7H7+ 1 91.0542 -0.57
104.0495 C7H6N+ 1 104.0495 -0.2
105.0334 C7H5O+ 1 105.0335 -0.43
105.0447 C6H5N2+ 1 105.0447 0.05
106.0652 C7H8N+ 1 106.0651 0.81
113.0153 C6H6Cl+ 1 113.0153 0.58
114.0105 C5H5ClN+ 2 114.0105 -0.13
116.0494 C8H6N+ 1 116.0495 -0.37
117.0572 C8H7N+ 1 117.0573 -0.43
118.0651 C8H8N+ 1 118.0651 -0.37
119.0608 C7H7N2+ 1 119.0604 3.69
119.0729 C8H9N+ 1 119.073 -0.11
125.0152 C7H6Cl+ 1 125.0153 -0.28
126.0229 C7H7Cl+ 1 126.0231 -1.67
127.0307 C7H8Cl+ 1 127.0309 -1.9
131.0603 C8H7N2+ 1 131.0604 -0.5
138.0107 C7H5ClN+ 1 138.0105 1.54
138.9948 C7H4ClO+ 1 138.9945 1.67
139.0181 C7H6ClN+ 2 139.0183 -1.45
140.0261 C7H7ClN+ 2 140.0262 -0.46
141.0339 C7H8ClN+ 2 141.034 -0.25
143.0604 C9H7N2+ 1 143.0604 0.25
144.0444 C9H6NO+ 2 144.0444 0.28
144.0682 C9H8N2+ 1 144.0682 -0.08
145.0761 C9H9N2+ 1 145.076 0.24
146.0603 C9H8NO+ 2 146.06 1.53
147.0678 C9H9NO+ 2 147.0679 -0.14
150.0105 C8H5ClN+ 2 150.0105 0.13
151.0185 C8H6ClN+ 2 151.0183 0.93
152.0263 C8H7ClN+ 2 152.0262 0.82
153.0217 C7H6ClN2+ 1 153.0214 2.12
154.0418 C8H9ClN+ 2 154.0418 -0.2
164.026 C9H7ClN+ 2 164.0262 -1.06
165.0212 C8H6ClN2+ 2 165.0214 -1.12
165.0699 C13H9+ 1 165.0699 0.1
166.0289 C8H7ClN2+ 2 166.0292 -2.21
166.0782 C13H10+ 1 166.0777 2.77
167.0132 C8H6ClNO+ 1 167.0132 -0.15
168.0215 C8H7ClNO+ 1 168.0211 2.4
172.0631 C10H8N2O+ 1 172.0631 -0.06
177.0213 C9H6ClN2+ 2 177.0214 -0.5
179.037 C9H8ClN2+ 2 179.0371 -0.15
180.021 C9H7ClNO+ 1 180.0211 -0.29
180.0807 C13H10N+ 1 180.0808 -0.2
181.0886 C13H11N+ 1 181.0886 -0.2
182.0366 C9H9ClNO+ 1 182.0367 -0.44
190.0659 C14H8N+ 1 190.0651 3.94
191.073 C14H9N+ 1 191.073 0.01
192.0809 C14H10N+ 1 192.0808 0.49
193.0886 C14H11N+ 1 193.0886 -0.13
194.0964 C14H12N+ 1 194.0964 -0.05
195.1039 C14H13N+ 1 195.1043 -1.92
204.0806 C15H10N+ 1 204.0808 -0.8
205.0885 C15H11N+ 1 205.0886 -0.35
206.0839 C14H10N2+ 1 206.0838 0.2
206.0965 C15H12N+ 1 206.0964 0.55
207.0319 C10H8ClN2O+ 1 207.032 -0.46
207.0917 C14H11N2+ 1 207.0917 -0.02
208.1002 C14H12N2+ 1 208.0995 3.14
213.0326 C16H5O+ 1 213.0335 -3.98
216.0574 C13H11ClN+ 2 216.0575 -0.08
220.0995 C15H12N2+ 1 220.0995 0.21
221.0836 C15H11NO+ 2 221.0835 0.59
221.1073 C15H13N2+ 1 221.1073 -0.27
222.1151 C15H14N2+ 1 222.1151 -0.33
223.099 C15H13NO+ 1 223.0992 -0.71
226.0417 C14H9ClN+ 1 226.0418 -0.49
227.0496 C14H10ClN+ 1 227.0496 -0.21
228.0574 C14H11ClN+ 1 228.0575 -0.4
230.073 C14H13ClN+ 1 230.0731 -0.52
239.0363 C14H8ClN2+ 1 239.0371 -3
240.0575 C15H11ClN+ 1 240.0575 0.06
241.0527 C14H10ClN2+ 1 241.0527 -0.12
242.0612 C14H11ClN2+ 1 242.0605 2.72
243.0691 C14H12ClN2+ 1 243.0684 3.09
249.1033 C16H13N2O+ 1 249.1022 4.34
255.0683 C15H12ClN2+ 1 255.0684 -0.19
257.0838 C15H14ClN2+ 1 257.084 -0.89
269.0475 C15H10ClN2O+ 1 269.0476 -0.33
285.0787 C16H14ClN2O+ 1 285.0789 -0.89
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
58.0285 70323.2 29
77.0386 11544.5 4
79.0541 10310.4 4
89.0385 7622.9 3
91.0542 500584.6 212
104.0495 68438.3 29
105.0334 103327.5 43
105.0447 10731.7 4
106.0652 15995.1 6
113.0153 21225.3 8
114.0105 7342.1 3
116.0494 127525.7 54
117.0572 189101.4 80
118.0651 107075.8 45
119.0608 9046.7 3
119.0729 77647.6 32
125.0152 169858.8 71
126.0229 16977.5 7
127.0307 19099.2 8
131.0603 27337.9 11
138.0107 35214 14
138.9948 21769.2 9
139.0181 36328.2 15
140.0261 44224.9 18
141.0339 83068.3 35
143.0604 68491.7 29
144.0444 19714.4 8
144.0682 76107.3 32
145.0761 21055.4 8
146.0603 10351 4
147.0678 106500.9 45
150.0105 97582.4 41
151.0185 16137.3 6
152.0263 78142.9 33
153.0217 6997.8 2
154.0418 2357319.2 999
164.026 15546.6 6
165.0212 23570.6 9
165.0699 34311.8 14
166.0289 7584.5 3
166.0782 15699.1 6
167.0132 189703.8 80
168.0215 9245.5 3
172.0631 328551 139
177.0213 55906.3 23
179.037 299096.7 126
180.021 171247.4 72
180.0807 38088.7 16
181.0886 24782.6 10
182.0366 102342.9 43
190.0659 6660.9 2
191.073 46499.5 19
192.0809 53690.4 22
193.0886 2310134.2 979
194.0964 64240.8 27
195.1039 22922.4 9
204.0806 96148.7 40
205.0885 63782.1 27
206.0839 81850.4 34
206.0965 14586.6 6
207.0319 10853.6 4
207.0917 143744.3 60
208.1002 18140.1 7
213.0326 6185.7 2
216.0574 146873.5 62
220.0995 29435.2 12
221.0836 51588.9 21
221.1073 205570.7 87
222.1151 1320468.2 559
223.099 14786.4 6
226.0417 62616.1 26
227.0496 239175.4 101
228.0574 709595.6 300
230.073 72992.8 30
239.0363 10870.9 4
240.0575 52415 22
241.0527 535862.9 227
242.0612 76024 32
243.0691 12334.1 5
249.1033 8622 3
255.0683 252978.2 107
257.0838 352668.2 149
269.0475 29736.5 12
285.0787 282717.5 119
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