ACCESSION: MSBNK-Athens_Univ-AU155905
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1559
CH$NAME: Midazolam
CH$NAME: 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H13ClFN3
CH$EXACT_MASS: 325.0782033
CH$SMILES: CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F
CH$IUPAC: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
CH$LINK: CAS
59467-70-8
CH$LINK: CHEBI
6931
CH$LINK: KEGG
C07524
CH$LINK: PUBCHEM
CID:4192
CH$LINK: INCHIKEY
DDLIGBOFAVUZHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4047
CH$LINK: COMPTOX
DTXSID5023320
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.624 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$FOCUSED_ION: BASE_PEAK 326.0891
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0855
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-05fs-0290000000-ee126555f849ecfff795
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0548 C9H7+ 3 115.0542 5.03
120.037 C8H5F+ 1 120.037 0.16
121.0454 C8H6F+ 1 121.0448 4.65
122.0409 C7H5FN+ 1 122.0401 7.01
127.042 C9H5N+ 2 127.0417 2.89
128.0501 C9H6N+ 2 128.0495 5.21
129.0582 C3H11ClFN2+ 2 129.0589 -5.85
133.0509 C5H10ClN2+ 1 133.0527 -13.85
137.0159 C8H6Cl+ 3 137.0153 4.93
138.0115 C7H5ClN+ 2 138.0105 7.32
140.0501 C10H6N+ 2 140.0495 4.77
142.066 C4H12ClFN2+ 2 142.0668 -5.04
143.0736 C10H9N+ 2 143.073 4.57
146.0406 C9H5FN+ 1 146.0401 3.74
146.0608 C6H11ClN2+ 1 146.0605 1.94
147.0487 C9H6FN+ 1 147.0479 5.37
148.0561 C9H7FN+ 1 148.0557 2.89
152.027 C8H7ClN+ 2 152.0262 5.62
153.0452 C10H5N2+ 3 153.0447 3.33
153.0572 C11H7N+ 2 153.0573 -0.39
154.0241 C11H3F+ 1 154.0213 17.74
154.0416 C8H9ClN+ 2 154.0418 -1.36
154.0526 C10H6N2+ 3 154.0525 0.14
155.0612 C4H11ClFN3+ 3 155.062 -4.93
162.0115 C9H5ClN+ 2 162.0105 6.29
162.0724 C10H9FN+ 1 162.0714 6.2
163.007 C8H4ClN2+ 1 163.0058 7.91
163.0181 C9H6ClN+ 2 163.0183 -1.31
163.0553 C7H11ClFN+ 3 163.0559 -3.16
164.0065 C12HF+ 1 164.0057 4.92
164.0269 C9H7ClN+ 2 164.0262 4.37
164.0627 C13H8+ 3 164.0621 3.69
165.0047 C11FN+ 2 165.0009 23.03
165.0153 C12H2F+ 1 165.0135 10.74
165.0697 C8H8FN3+ 3 165.0697 0.1
166.0243 C12H3F+ 1 166.0213 17.6
168.0688 C11H8N2+ 3 168.0682 3.55
169.0768 C11H9N2+ 3 169.076 4.64
170.0849 C5H14ClFN3+ 2 170.0855 -3.68
171.0572 C7H10ClN3+ 2 171.0558 8.56
171.0888 C11H11N2+ 1 171.0917 -16.57
173.0522 C9H11ClF+ 2 173.0528 -3.44
174.0597 C9H12ClF+ 2 174.0606 -5.18
175.0568 C8H11ClFN+ 3 175.0559 5.42
176.0629 C8H12ClFN+ 3 176.0637 -4.3
177.0224 C9H6ClN2+ 1 177.0214 5.64
177.0585 C7H11ClFN2+ 2 177.0589 -2.24
178.0431 C10H9ClN+ 2 178.0418 7.2
178.063 C13H8N+ 2 178.0651 -12.06
180.022 C12H3FN+ 1 180.0244 -13.42
180.0574 C10H11ClN+ 2 180.0575 -0.16
181.0187 C11H2FN2+ 2 181.0197 -5.29
181.0463 C13H6F+ 1 181.0448 8.45
182.054 C13H7F+ 1 182.0526 7.39
183.0617 C13H8F+ 1 183.0605 6.7
184.0682 C13H9F+ 2 184.0683 -0.5
185.0723 C8H12ClN3+ 2 185.0714 4.89
186.0491 C9H10ClFN+ 3 186.048 5.59
187.067 C11H8FN2+ 2 187.0666 2.32
189.023 C10H6ClN2+ 1 189.0214 8.41
189.0833 C11H10FN2+ 1 189.0823 5.37
190.0268 C10H7ClN2+ 1 190.0292 -12.8
190.0662 C8H12ClFN2+ 2 190.0668 -2.86
191.0196 C13H2FN+ 1 191.0166 15.68
195.0612 C14H8F+ 1 195.0605 3.81
195.08 C12H9N3+ 2 195.0791 4.52
196.0699 C14H9F+ 1 196.0683 8.09
196.0883 C12H10N3+ 1 196.0869 7.19
197.0725 C9H12ClN3+ 2 197.0714 5.38
198.0726 C13H9FN+ 1 198.0714 6.49
200.0652 C10H12ClFN+ 3 200.0637 7.59
201.0589 C9H11ClFN2+ 2 201.0589 -0.28
202.0665 C9H12ClFN2+ 2 202.0668 -1.03
203.0386 C11H8ClN2+ 1 203.0371 7.6
203.0742 C9H13ClFN2+ 2 203.0746 -2.08
204.0471 C11H9ClN2+ 1 204.0449 11.07
204.0804 C15H10N+ 2 204.0808 -1.68
205.0539 C11H10ClN2+ 1 205.0527 5.81
207.0525 C10H10ClN3+ 2 207.0558 -15.89
208.0575 C14H7FN+ 1 208.0557 8.66
209.0654 C14H8FN+ 1 209.0635 8.9
210.0694 C14H9FN+ 1 210.0714 -9.2
211.0775 C14H10FN+ 1 211.0792 -8.02
214.0782 C17H10+ 3 214.0777 2.15
215.0869 C17H11+ 2 215.0855 6.33
216.0871 C10H14ClFN2+ 1 216.0824 21.6
217.023 C13H7ClF+ 2 217.0215 7.18
218.0271 C14H3FN2+ 2 218.0275 -1.8
219.0203 C13H2FN3+ 3 219.0227 -10.97
220.077 C12H13ClN2+ 1 220.0762 3.8
221.065 C15H8FN+ 1 221.0635 6.82
222.0734 C15H9FN+ 1 222.0714 9.09
223.081 C15H10FN+ 1 223.0792 7.96
224.0277 C14H7ClN+ 2 224.0262 7.06
224.0852 C15H11FN+ 1 224.087 -8.11
225.09 C15H12FN+ 1 225.0948 -21.46
226.0249 C17H3F+ 2 226.0213 15.63
226.068 C11H12ClFN2+ 2 226.0668 5.57
227.0751 C11H13ClFN2+ 2 227.0746 2.17
228.0707 C15H13Cl+ 3 228.07 3.02
229.0779 C15H14Cl+ 3 229.0779 0.21
230.0495 C12H9ClN3+ 2 230.048 6.8
230.084 C16H10N2+ 2 230.0838 0.51
231.0396 C14H9ClF+ 2 231.0371 10.81
231.0572 C12H10ClN3+ 2 231.0558 6.04
231.0926 C16H11N2+ 1 231.0917 3.92
232.0351 C13H8ClFN+ 2 232.0324 11.74
232.0568 C16H7FN+ 1 232.0557 4.92
233.0649 C16H8FN+ 1 233.0635 6.01
234.0718 C16H9FN+ 1 234.0714 1.83
235.0802 C16H10FN+ 1 235.0792 4.21
236.0842 C16H11FN+ 1 236.087 -11.71
237.0962 C16H12FN+ 1 237.0948 5.91
238.0433 C15H9ClN+ 2 238.0418 6.3
238.0686 C12H12ClFN2+ 2 238.0668 7.95
240.0404 C18H5F+ 2 240.037 14.4
240.082 C12H14ClFN2+ 2 240.0824 -1.63
241.0235 C15H7ClF+ 2 241.0215 8.32
242.0196 C14H6ClFN+ 2 242.0167 11.83
242.0852 C11H14ClFN3+ 2 242.0855 -0.96
243.0243 C14H7ClFN+ 2 243.0246 -1.08
243.0933 C17H11N2+ 1 243.0917 6.81
244.0341 C14H8ClFN+ 2 244.0324 6.88
244.0978 C17H12N2+ 1 244.0995 -6.79
245.0408 C14H9ClFN+ 2 245.0402 2.54
246.0311 C13H8ClFN2+ 1 246.0355 -17.63
247.0389 C13H9ClFN2+ 1 247.0433 -17.75
247.0694 C15H13ClF+ 2 247.0684 3.77
248.0762 C15H14ClF+ 2 248.0763 -0.16
249.0847 C16H10FN2+ 1 249.0823 9.9
250.0907 C16H11FN2+ 1 250.0901 2.59
251.0964 C16H12FN2+ 1 251.0979 -5.83
253.078 C17H14Cl+ 3 253.0779 0.62
254.0829 C18H10N2+ 2 254.0838 -3.75
255.0711 C15H12ClN2+ 1 255.0684 10.73
256.0345 C15H8ClFN+ 2 256.0324 8.47
256.0754 C15H13ClN2+ 1 256.0762 -2.87
257.0383 C16H4FN3+ 2 257.0384 -0.46
258.05 C15H10ClFN+ 2 258.048 7.8
259.0512 C16H6FN3+ 2 259.054 -10.77
260.0475 C14H10ClFN2+ 1 260.0511 -13.73
261.0489 C18H10Cl+ 2 261.0466 9.15
261.084 C17H10FN2+ 1 261.0823 6.67
262.0913 C17H11FN2+ 1 262.0901 4.56
263.1 C17H12FN2+ 1 263.0979 8.09
264.1058 C17H13FN2+ 1 264.1057 0.44
265.0549 C16H10ClN2+ 1 265.0527 8.42
266.0588 C16H11ClN2+ 1 266.0605 -6.46
267.0516 C15H10ClN3+ 1 267.0558 -15.81
268.0347 C16H8ClFN+ 2 268.0324 8.78
269.0408 C16H9ClFN+ 2 269.0402 2.06
270.0356 C15H8ClFN2+ 1 270.0355 0.41
270.1045 C18H12N3+ 1 270.1026 7.2
271.0439 C15H9ClFN2+ 1 271.0433 2.42
271.1111 C18H13N3+ 1 271.1104 2.48
272.0532 C15H10ClFN2+ 1 272.0511 7.59
272.1182 C18H14N3+ 1 272.1182 -0.21
273.0605 C15H11ClFN2+ 1 273.0589 5.65
273.0843 C18H10FN2+ 1 273.0823 7.67
274.0913 C18H11FN2+ 1 274.0901 4.47
275.0916 C18H12FN2+ 2 275.0979 -22.79
276.0951 C17H11FN3+ 1 276.0932 7.19
277.0983 C17H12FN3+ 1 277.101 -9.74
283.0458 C16H9ClFN2+ 1 283.0433 8.98
284.0532 C16H10ClFN2+ 1 284.0511 7.37
285.0608 C16H11ClFN2+ 1 285.0589 6.52
286.0521 C15H10ClFN3+ 1 286.0542 -7.16
287.058 C15H11ClFN3+ 1 287.062 -14.07
288.095 C18H11FN3+ 1 288.0932 6.41
289.0337 C17H8ClN3+ 1 289.0401 -22.18
289.0551 C18H10ClN2+ 1 289.0527 8.23
289.1036 C18H12FN3+ 1 289.101 9
290.0576 C18H11ClN2+ 1 290.0605 -10.04
290.1109 C18H13FN3+ 1 290.1088 7.34
291.0526 C17H10ClN3+ 1 291.0558 -10.78
291.1194 C18H14FN3+ 1 291.1166 9.49
292.0616 C17H11ClN3+ 1 292.0636 -6.83
297.061 C17H11ClFN2+ 1 297.0589 7.1
299.0758 C17H13ClFN2+ 1 299.0746 3.98
306.0828 C18H13ClN3+ 1 306.0793 11.69
307.0455 C18H9ClFN2+ 1 307.0433 7.13
308.0516 C18H10ClFN2+ 1 308.0511 1.71
309.061 C18H11ClFN2+ 1 309.0589 6.72
310.0623 C18H12ClFN2+ 1 310.0668 -14.46
311.0615 C17H11ClFN3+ 1 311.062 -1.73
312.0641 C17H12ClFN3+ 1 312.0698 -18.41
325.0798 C18H13ClFN3+ 1 325.0777 6.63
326.0872 C18H14ClFN3+ 1 326.0855 5.42
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
115.0548 3580 6
120.037 3348 5
121.0454 9340 15
122.0409 4696 8
127.042 8568 14
128.0501 42600 72
129.0582 81908 139
133.0509 3348 5
137.0159 19924 33
138.0115 3604 6
140.0501 3352 5
142.066 4364 7
143.0736 4264 7
146.0406 12684 21
146.0608 4232 7
147.0487 24848 42
148.0561 14976 25
152.027 16704 28
153.0452 8680 14
153.0572 3180 5
154.0241 3856 6
154.0416 4468 7
154.0526 4612 7
155.0612 15908 27
162.0115 27484 46
162.0724 4508 7
163.007 20168 34
163.0181 21128 36
163.0553 3412 5
164.0065 11752 20
164.0269 21052 35
164.0627 8120 13
165.0047 5836 9
165.0153 6372 10
165.0697 3160 5
166.0243 6920 11
168.0688 4788 8
169.0768 14068 23
170.0849 30100 51
171.0572 2972 5
171.0888 3516 5
173.0522 11976 20
174.0597 6664 11
175.0568 3876 6
176.0629 4008 6
177.0224 9888 16
177.0585 17384 29
178.0431 6748 11
178.063 2980 5
180.022 6788 11
180.0574 4628 7
181.0187 3244 5
181.0463 6544 11
182.054 54580 93
183.0617 129260 220
184.0682 34844 59
185.0723 4580 7
186.0491 9604 16
187.067 4420 7
189.023 93368 159
189.0833 6796 11
190.0268 10364 17
190.0662 3800 6
191.0196 24772 42
195.0612 6292 10
195.08 4248 7
196.0699 65832 112
196.0883 7916 13
197.0725 9692 16
198.0726 3760 6
200.0652 4184 7
201.0589 9800 16
202.0665 24236 41
203.0386 6300 10
203.0742 39036 66
204.0471 3120 5
204.0804 13372 22
205.0539 7652 13
207.0525 3584 6
208.0575 103208 175
209.0654 437364 745
210.0694 51324 87
211.0775 7644 13
214.0782 5684 9
215.0869 16752 28
216.0871 3424 5
217.023 34588 58
218.0271 4752 8
219.0203 8784 14
220.077 10688 18
221.065 11700 19
222.0734 278024 473
223.081 468172 797
224.0277 10152 17
224.0852 56616 96
225.09 4784 8
226.0249 3200 5
226.068 7828 13
227.0751 8916 15
228.0707 4944 8
229.0779 42776 72
230.0495 8348 14
230.084 18060 30
231.0396 3672 6
231.0572 13200 22
231.0926 9288 15
232.0351 3980 6
232.0568 8760 14
233.0649 15920 27
234.0718 6384 10
235.0802 6940 11
236.0842 9240 15
237.0962 16404 27
238.0433 10488 17
238.0686 5592 9
240.0404 3536 6
240.082 3012 5
241.0235 6316 10
242.0196 6824 11
242.0852 6572 11
243.0243 6756 11
243.0933 25124 42
244.0341 38528 65
244.0978 5004 8
245.0408 22200 37
246.0311 11284 19
247.0389 4832 8
247.0694 5016 8
248.0762 5596 9
249.0847 586260 999
250.0907 176084 300
251.0964 24520 41
253.078 7560 12
254.0829 3328 5
255.0711 48656 82
256.0345 6720 11
256.0754 7676 13
257.0383 26808 45
258.05 92588 157
259.0512 15560 26
260.0475 23932 40
261.0489 3060 5
261.084 4872 8
262.0913 4708 8
263.1 19936 33
264.1058 7312 12
265.0549 28076 47
266.0588 5260 8
267.0516 7492 12
268.0347 8144 13
269.0408 4324 7
270.0356 3884 6
270.1045 24992 42
271.0439 5052 8
271.1111 11416 19
272.0532 4432 7
272.1182 3004 5
273.0605 6060 10
273.0843 15984 27
274.0913 9276 15
275.0916 3908 6
276.0951 23876 40
277.0983 3720 6
283.0458 23944 40
284.0532 38052 64
285.0608 39540 67
286.0521 10352 17
287.058 11520 19
288.095 6768 11
289.0337 3576 6
289.0551 71172 121
289.1036 5392 9
290.0576 15132 25
290.1109 42956 73
291.0526 20008 34
291.1194 300224 511
292.0616 3736 6
297.061 6312 10
299.0758 4344 7
306.0828 3464 5
307.0455 23916 40
308.0516 6444 10
309.061 31312 53
310.0623 8488 14
311.0615 15700 26
312.0641 3404 5
325.0798 15820 26
326.0872 7860 13
//
