ACCESSION: MSBNK-UFZ-WANA016225AF82PH
RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-1930000000-358f55baa3a116b23e61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0285 C2H4NO+ 1 58.0287 -3.9
77.0385 C6H5+ 1 77.0386 -0.61
79.0543 C6H7+ 1 79.0542 0.32
89.0386 C7H5+ 1 89.0386 -0.05
90.0464 C7H6+ 1 90.0464 -0.31
91.0542 C7H7+ 1 91.0542 -0.32
104.0495 C7H6N+ 1 104.0495 0.1
105.0335 C7H5O+ 2 105.0335 0.29
105.0448 C6H5N2+ 1 105.0447 0.34
106.0652 C7H8N+ 1 106.0651 0.95
113.0153 C6H6Cl+ 1 113.0153 0.31
114.0103 C5H5ClN+ 2 114.0105 -2.13
116.0494 C8H6N+ 1 116.0495 -0.3
117.0573 C8H7N+ 1 117.0573 -0.11
118.0651 C8H8N+ 1 118.0651 -0.24
119.0603 C7H7N2+ 1 119.0604 -0.22
119.0729 C8H9N+ 1 119.073 -0.31
122.9995 C7H4Cl+ 1 122.9996 -1.09
124.0075 C7H5Cl+ 1 124.0074 0.7
125.0152 C7H6Cl+ 1 125.0153 -0.22
126.0231 C7H7Cl+ 1 126.0231 0.33
127.0308 C7H8Cl+ 1 127.0309 -0.52
131.0603 C8H7N2+ 1 131.0604 -0.85
138.0105 C7H5ClN+ 2 138.0105 -0.12
138.9943 C7H4ClO+ 1 138.9945 -1.4
139.0056 C6H4ClN2+ 2 139.0058 -1.1
139.0183 C7H6ClN+ 2 139.0183 -0.35
140.0262 C7H7ClN+ 2 140.0262 0.3
141.0341 C7H8ClN+ 2 141.034 0.62
143.0603 C9H7N2+ 1 143.0604 -0.18
144.0682 C9H8N2+ 1 144.0682 -0.29
145.076 C9H9N2+ 1 145.076 0.13
146.0604 C9H8NO+ 2 146.06 2.57
147.0679 C9H9NO+ 2 147.0679 0.48
150.0105 C8H5ClN+ 2 150.0105 0.13
151.0181 C8H6ClN+ 2 151.0183 -1.29
152.0262 C8H7ClN+ 2 152.0262 0.41
154.0418 C8H9ClN+ 2 154.0418 -0.01
157.0399 C9H5N2O+ 1 157.0396 1.94
162.0104 C9H5ClN+ 2 162.0105 -0.89
163.0058 C8H4ClN2+ 2 163.0058 0.26
164.0258 C12H4O+ 2 164.0257 0.89
165.0216 C8H6ClN2+ 2 165.0214 0.92
165.0699 C13H9+ 1 165.0699 0.28
166.0299 C8H7ClN2+ 1 166.0292 4.22
166.0776 C13H10+ 1 166.0777 -0.72
167.0133 C8H6ClNO+ 1 167.0132 0.4
172.0632 C10H8N2O+ 1 172.0631 0.56
177.0214 C9H6ClN2+ 2 177.0214 0.1
177.0703 C14H9+ 1 177.0699 2.53
178.078 C14H10+ 1 178.0777 1.92
179.0371 C9H8ClN2+ 2 179.0371 0.02
180.021 C9H7ClNO+ 1 180.0211 -0.29
180.0808 C13H10N+ 1 180.0808 0.31
181.0887 C13H11N+ 1 181.0886 0.64
190.0651 C14H8N+ 1 190.0651 -0.31
191.0731 C14H9N+ 1 191.073 0.89
192.0809 C14H10N+ 1 192.0808 0.65
193.0886 C14H11N+ 1 193.0886 0.1
194.0968 C14H12N+ 1 194.0964 1.76
199.0311 C13H8Cl+ 1 199.0309 0.76
204.0807 C15H10N+ 1 204.0808 -0.36
205.0762 C14H9N2+ 1 205.076 0.64
205.0889 C15H11N+ 1 205.0886 1.22
206.0839 C14H10N2+ 1 206.0838 0.12
206.0962 C15H12N+ 1 206.0964 -0.93
207.0917 C14H11N2+ 1 207.0917 0.28
208.0999 C14H12N2+ 1 208.0995 1.97
213.0339 C16H5O+ 2 213.0335 1.75
214.0416 C13H9ClN+ 2 214.0418 -0.96
216.0576 C13H11ClN+ 2 216.0575 0.62
219.0921 C15H11N2+ 1 219.0917 1.94
220.0999 C15H12N2+ 1 220.0995 1.66
221.0835 C15H11NO+ 2 221.0835 -0.04
221.1073 C15H13N2+ 1 221.1073 -0.27
222.1152 C15H14N2+ 1 222.1151 0.08
223.0999 C15H13NO+ 1 223.0992 3.12
226.0416 C14H9ClN+ 1 226.0418 -0.83
227.0497 C14H10ClN+ 1 227.0496 0.33
228.0576 C14H11ClN+ 1 228.0575 0.46
230.0723 C14H13ClN+ 1 230.0731 -3.57
239.0372 C14H8ClN2+ 1 239.0371 0.57
240.0577 C15H11ClN+ 1 240.0575 1.01
241.0527 C14H10ClN2+ 1 241.0527 -0.12
242.0615 C14H11ClN2+ 1 242.0605 3.99
255.0683 C15H12ClN2+ 1 255.0684 -0.25
257.0828 C15H14ClN2+ 1 257.084 -4.57
269.0471 C15H10ClN2O+ 1 269.0476 -1.92
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
58.0285 37135.5 34
77.0385 34036.9 31
79.0543 10163.7 9
89.0386 56387.2 52
90.0464 38654.2 36
91.0542 398234.8 372
104.0495 74530.9 69
105.0335 22822.7 21
105.0448 24144.7 22
106.0652 4327.4 4
113.0153 17453.1 16
114.0103 10288.5 9
116.0494 105924.1 99
117.0573 201294.9 188
118.0651 167363.2 156
119.0603 10876.8 10
119.0729 122017.5 114
122.9995 10176.7 9
124.0075 11358.9 10
125.0152 288096.8 269
126.0231 27348.3 25
127.0308 15891.2 14
131.0603 20168.7 18
138.0105 58797.8 55
138.9943 7968.1 7
139.0056 28833.7 27
139.0183 42723.8 40
140.0262 35739 33
141.0341 20696.4 19
143.0603 160432.7 150
144.0682 62125.4 58
145.076 19208.9 17
146.0604 5243 4
147.0679 37662.1 35
150.0105 83569.4 78
151.0181 25838.9 24
152.0262 38613.3 36
154.0418 620527.2 581
157.0399 9992.6 9
162.0104 10238.9 9
163.0058 48800.6 45
164.0258 7790.5 7
165.0216 27891 26
165.0699 111872.7 104
166.0299 4140 3
166.0776 32533.8 30
167.0133 36339.9 34
172.0632 61494.8 57
177.0214 65952.6 61
177.0703 7112.8 6
178.078 7995 7
179.0371 86768.4 81
180.021 30665.4 28
180.0808 96508.8 90
181.0887 14674.1 13
190.0651 15864.6 14
191.0731 47444.1 44
192.0809 122133.7 114
193.0886 1066783.1 999
194.0968 72125.9 67
199.0311 20709.1 19
204.0807 102713.2 96
205.0762 30248.1 28
205.0889 19427 18
206.0839 209570.4 196
206.0962 14141.7 13
207.0917 151704 142
208.0999 7085.8 6
213.0339 5765.9 5
214.0416 15195.7 14
216.0576 27724.4 25
219.0921 10504.7 9
220.0999 11561.6 10
221.0835 21269.7 19
221.1073 117554.9 110
222.1152 201606.1 188
223.0999 4325.8 4
226.0416 16547.5 15
227.0497 90790.3 85
228.0576 61772.4 57
230.0723 7294.8 6
239.0372 18591.5 17
240.0577 11887.3 11
241.0527 373009.4 349
242.0615 16124.2 15
255.0683 44315.5 41
257.0828 8663.5 8
269.0471 13265.7 12
//
