ACCESSION: MSBNK-Athens_Univ-AU160804
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1608
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$EXACT_MASS: 284.0716407
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.3 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 285.0791
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0006-0950000000-75d9ab376c968b83f255
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0492 C8H6N+ 1 116.0495 -1.96
117.0568 C8H7N+ 1 117.0573 -4.17
118.0644 C8H8N+ 1 118.0651 -6.38
119.0723 C8H9N+ 1 119.073 -5.44
125.0145 C7H6Cl+ 2 125.0153 -5.9
126.0202 C8H2N2+ 2 126.0212 -7.98
127.0119 CH6ClN3O2+ 1 127.0143 -19.15
131.0602 C8H7N2+ 2 131.0604 -1.36
138.01 C10H2O+ 2 138.01 -0.25
139.0172 C10H3O+ 2 139.0178 -4.59
140.0252 C10H4O+ 2 140.0257 -3.11
141.0327 C10H5O+ 2 141.0335 -5.59
143.0596 C9H7N2+ 2 143.0604 -5.54
144.0672 C9H8N2+ 2 144.0682 -7.04
145.0746 C9H9N2+ 2 145.076 -9.79
147.0672 C9H9NO+ 2 147.0679 -4.68
150.0097 C11H2O+ 2 150.01 -2.11
151.0163 C11H3O+ 2 151.0178 -9.93
152.0069 C2H5ClN4O2+ 1 152.0096 -17.62
152.0248 C11H4O+ 2 152.0257 -5.72
154.0413 C11H6O+ 2 154.0413 -0.34
155.0443 C3H10ClN3O2+ 2 155.0456 -8.16
156.038 C2H9ClN4O2+ 1 156.0409 -18
157.0405 C9H5N2O+ 2 157.0396 5.32
163.0051 C11HNO+ 2 163.0053 -1.17
165.0206 C11H3NO+ 2 165.0209 -2.17
165.0691 C13H9+ 1 165.0699 -4.62
166.0756 C13H10+ 1 166.0777 -12.83
167.0128 C8H6ClNO+ 1 167.0132 -2.59
169.0091 C14H+ 1 169.0073 10.84
172.0624 C10H8N2O+ 2 172.0631 -4.17
177.0204 C12H3NO+ 2 177.0209 -2.77
179.0365 C12H5NO+ 2 179.0366 -0.55
180.0204 C9H7ClNO+ 1 180.0211 -3.67
180.0407 C12H6NO+ 2 180.0444 -20.29
180.08 C13H10N+ 1 180.0808 -4.18
181.033 C9H8ClNO+ 1 181.0289 22.76
181.0869 C13H11N+ 1 181.0886 -9.28
182.0173 C15H2+ 1 182.0151 11.87
182.0364 C9H9ClNO+ 1 182.0367 -1.92
191.0721 C14H9N+ 1 191.073 -4.21
192.0801 C14H10N+ 1 192.0808 -3.41
193.0884 C14H11N+ 1 193.0886 -1.22
194.0927 C14H12N+ 1 194.0964 -19.45
195.0991 C9H13N3O2+ 1 195.1002 -5.9
199.0304 C13H8Cl+ 2 199.0309 -2.69
204.0802 C15H10N+ 1 204.0808 -2.9
205.0861 C15H11N+ 1 205.0886 -12.39
206.0837 C14H10N2+ 1 206.0838 -0.84
207.0911 C14H11N2+ 1 207.0917 -2.89
208.0966 C14H12N2+ 1 208.0995 -13.78
214.0416 C13H9ClN+ 2 214.0418 -1.05
216.0571 C16H8O+ 2 216.057 0.72
217.0604 C16H9O+ 2 217.0648 -20.26
218.0544 C7H11ClN4O2+ 2 218.0565 -9.87
220.0989 C15H12N2+ 1 220.0995 -2.74
221.0833 C15H11NO+ 2 221.0835 -1.19
221.1073 C15H13N2+ 1 221.1073 -0.31
222.115 C15H14N2+ 1 222.1151 -0.66
226.0417 C14H9ClN+ 1 226.0418 -0.47
227.0491 C14H10ClN+ 1 227.0496 -2.23
228.0571 C14H11ClN+ 1 228.0575 -1.67
229.0474 C16H7NO+ 1 229.0522 -20.96
229.0582 C9H12ClN3O2+ 1 229.0613 -13.49
230.0539 C14H11ClO+ 1 230.0493 19.86
230.0721 C14H13ClN+ 1 230.0731 -4.44
239.0368 C14H8ClN2+ 1 239.0371 -0.9
240.0564 C15H11ClN+ 1 240.0575 -4.24
241.0527 C14H10ClN2+ 1 241.0527 -0.19
242.0578 C14H11ClN2+ 1 242.0605 -11.07
243.0497 C14H10ClNO+ 1 243.0445 21.2
244.0559 C14H11ClNO+ 1 244.0524 14.42
255.0682 C15H12ClN2+ 1 255.0684 -0.44
256.0728 C15H13ClN2+ 1 256.0762 -13.13
257.0653 C15H12ClNO+ 1 257.0602 19.97
257.0838 C15H14ClN2+ 1 257.084 -0.61
258.0867 C16H10N4+ 1 258.09 -12.63
259.0809 C15H14ClNO+ 1 259.0758 19.42
269.0476 C15H10ClN2O+ 1 269.0476 0.06
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
116.0492 10408 16
117.0568 25204 39
118.0644 20396 32
119.0723 10612 16
125.0145 29160 46
126.0202 4960 7
127.0119 7000 11
131.0602 4492 7
138.01 9536 15
139.0172 8436 13
140.0252 8028 12
141.0327 7488 11
143.0596 29720 47
144.0672 14476 22
145.0746 4700 7
147.0672 15664 24
150.0097 13648 21
151.0163 4848 7
152.0069 3568 5
152.0248 10452 16
154.0413 303908 481
155.0443 18428 29
156.038 60812 96
157.0405 4272 6
163.0051 3652 5
165.0206 6276 9
165.0691 20060 31
166.0756 7684 12
167.0128 21160 33
169.0091 4872 7
172.0624 45080 71
177.0204 9472 15
179.0365 40452 64
180.0204 20488 32
180.0407 4576 7
180.08 14936 23
181.033 8376 13
181.0869 6780 10
182.0173 4684 7
182.0364 9604 15
191.0721 15092 23
192.0801 22288 35
193.0884 630612 999
194.0927 73328 116
195.0991 6804 10
199.0304 3824 6
204.0802 24028 38
205.0861 12368 19
206.0837 38812 61
207.0911 42284 66
208.0966 8348 13
214.0416 4088 6
216.0571 19332 30
217.0604 3764 5
218.0544 4224 6
220.0989 6032 9
221.0833 10804 17
221.1073 44960 71
222.115 253788 402
226.0417 7468 11
227.0491 36360 57
228.0571 89096 141
229.0474 9768 15
229.0582 12384 19
230.0539 21208 33
230.0721 8828 13
239.0368 3168 5
240.0564 7244 11
241.0527 106212 168
242.0578 27460 43
243.0497 25300 40
244.0559 5368 8
255.0682 37380 59
256.0728 7512 11
257.0653 9076 14
257.0838 39060 61
258.0867 5972 9
259.0809 9072 14
269.0476 6180 9
//
