ACCESSION: MSBNK-Athens_Univ-AU155911
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.016 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 326.0871
MS$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-0290000000-9041573edf07be8e36a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C4H6FN3+ 3 115.054 -2.75
120.0366 C8H5F+ 1 120.037 -3.22
121.0443 C8H6F+ 1 121.0448 -4.02
122.0398 C7H5FN+ 1 122.0401 -2.44
127.0409 C9H5N+ 2 127.0417 -5.91
128.049 C9H6N+ 2 128.0495 -3.44
129.0568 C9H7N+ 2 129.0573 -3.88
137.0148 C3H5ClFN3+ 3 137.0151 -2.06
138.0112 C7H5ClN+ 2 138.0105 4.86
140.0486 C10H6N+ 2 140.0495 -6
142.0642 C10H8N+ 2 142.0651 -6.79
143.0723 C10H9N+ 2 143.073 -4.65
146.0394 C9H5FN+ 1 146.0401 -4.25
147.047 C9H6FN+ 1 147.0479 -5.64
148.0548 C9H7FN+ 1 148.0557 -6.4
152.0256 C8H7ClN+ 2 152.0262 -3.53
153.044 C10H5N2+ 3 153.0447 -4.99
154.0226 C11H3F+ 1 154.0213 8.14
154.0399 C9H4N3+ 2 154.04 -0.28
154.0511 C10H6N2+ 3 154.0525 -9.32
155.0596 C10H7N2+ 3 155.0604 -4.81
162.0098 C9H5ClN+ 2 162.0105 -4.35
162.0707 C10H9FN+ 1 162.0714 -4.05
163.0054 C8H4ClN2+ 1 163.0058 -2.23
163.016 C10HN3+ 2 163.0165 -3.33
163.0533 C8H6FN3+ 3 163.054 -4.49
164.005 C12HF+ 2 164.0057 -4.11
164.0252 C10H2N3+ 2 164.0243 5.22
164.061 C8H7FN3+ 3 164.0619 -5.24
165.0029 C11FN+ 1 165.0009 12.13
165.0139 C12H2F+ 1 165.0135 2.45
166.0225 C12H3F+ 1 166.0213 7.05
168.0671 C11H8N2+ 3 168.0682 -6.82
169.0751 C11H9N2+ 3 169.076 -5.53
170.0523 C12H7F+ 1 170.0526 -2.21
170.0831 C11H10N2+ 2 170.0838 -4.52
173.0503 C10H6FN2+ 2 173.051 -3.83
174.0576 C10H7FN2+ 2 174.0588 -6.9
175.0535 C9H6FN3+ 3 175.054 -2.87
176.0606 C9H7FN3+ 3 176.0619 -7.07
177.0209 C9H6ClN2+ 1 177.0214 -3.1
177.0568 C13H7N+ 2 177.0573 -3.05
178.0414 C10H9ClN+ 2 178.0418 -2.07
180.0205 C12H3FN+ 1 180.0244 -21.77
181.0442 C13H6F+ 2 181.0448 -3.31
182.0521 C13H7F+ 2 182.0526 -3.16
183.0599 C13H8F+ 2 183.0605 -2.97
184.0665 C13H9F+ 2 184.0683 -9.89
185.0701 C8H12ClN3+ 1 185.0714 -6.97
186.0468 C15H6+ 3 186.0464 1.96
187.0653 C11H8FN2+ 2 187.0666 -6.83
189.021 C10H6ClN2+ 1 189.0214 -2.22
189.0819 C11H10FN2+ 1 189.0823 -1.82
190.0249 C14H3F+ 2 190.0213 18.63
191.0179 C13H2FN+ 1 191.0166 6.94
195.0592 C14H8F+ 2 195.0605 -6.29
195.0785 C12H9N3+ 2 195.0791 -3.25
196.0678 C14H9F+ 2 196.0683 -2.43
196.086 C12H10N3+ 1 196.0869 -4.86
197.0703 C9H12ClN3+ 1 197.0714 -5.76
198.0704 C13H9FN+ 1 198.0714 -4.65
201.0569 C15H7N+ 2 201.0573 -2.11
202.0644 C15H8N+ 2 202.0651 -3.69
203.0361 C11H8ClN2+ 1 203.0371 -4.75
203.072 C15H9N+ 2 203.073 -4.55
204.0783 C15H10N+ 2 204.0808 -12.13
205.0517 C11H10ClN2+ 1 205.0527 -4.69
208.0555 C14H7FN+ 1 208.0557 -0.99
209.0631 C14H8FN+ 1 209.0635 -1.98
210.0676 C14H9FN+ 1 210.0714 -17.99
211.0766 C14H10FN+ 1 211.0792 -12.1
214.0765 C12H9FN3+ 3 214.0775 -4.66
215.0844 C12H10FN3+ 2 215.0853 -4.09
217.0211 C13H7ClF+ 2 217.0215 -1.56
218.0244 C14H3FN2+ 2 218.0275 -14.18
219.0183 C13H2FN3+ 2 219.0227 -20.38
220.0752 C12H13ClN2+ 1 220.0762 -4.52
221.0634 C15H8FN+ 1 221.0635 -0.48
222.0711 C15H9FN+ 1 222.0714 -1.01
223.0787 C15H10FN+ 1 223.0792 -2.19
224.0257 C14H7ClN+ 2 224.0262 -1.82
224.0829 C15H11FN+ 1 224.087 -18.17
225.0862 C14H10FN2+ 1 225.0823 17.54
226.0655 C17H8N+ 2 226.0651 1.53
227.0724 C17H9N+ 2 227.073 -2.22
228.0682 C16H8N2+ 3 228.0682 0.07
229.0756 C16H9N2+ 3 229.076 -1.81
230.0472 C12H9ClN3+ 2 230.048 -3.24
230.0816 C16H10N2+ 2 230.0838 -9.67
231.0548 C12H10ClN3+ 2 231.0558 -4.34
231.0903 C16H11N2+ 1 231.0917 -6.02
232.0339 C13H8ClFN+ 2 232.0324 6.35
232.0549 C16H7FN+ 1 232.0557 -3.44
233.062 C16H8FN+ 1 233.0635 -6.62
234.069 C16H9FN+ 1 234.0714 -10.25
235.0778 C16H10FN+ 1 235.0792 -5.86
236.0826 C16H11FN+ 1 236.087 -18.69
237.0936 C16H12FN+ 1 237.0948 -5.33
238.0408 C16H4N3+ 2 238.04 3.5
238.065 C18H8N+ 2 238.0651 -0.46
240.0382 C18H5F+ 2 240.037 4.98
241.021 C15H7ClF+ 2 241.0215 -2.07
242.0172 C14H6ClFN+ 2 242.0167 1.76
242.0833 C17H10N2+ 2 242.0838 -2.44
243.0218 C15H2FN3+ 2 243.0227 -3.65
243.0913 C17H11N2+ 1 243.0917 -1.37
244.0321 C14H8ClFN+ 2 244.0324 -1.28
244.0956 C17H12N2+ 1 244.0995 -15.92
245.0389 C15H4FN3+ 2 245.0384 2.05
246.0291 C17H7Cl+ 1 246.0231 24.47
247.0364 C17H8Cl+ 2 247.0309 22.25
247.0692 C15H13ClF+ 2 247.0684 2.98
248.0763 C15H14ClF+ 2 248.0763 0.15
249.0821 C16H10FN2+ 1 249.0823 -0.45
250.0884 C16H11FN2+ 1 250.0901 -6.79
251.0937 C16H12FN2+ 1 251.0979 -16.77
253.0755 C18H9N2+ 3 253.076 -2.22
254.0808 C18H10N2+ 2 254.0838 -11.87
255.0687 C15H12ClN2+ 1 255.0684 1.53
256.0323 C15H8ClFN+ 2 256.0324 -0.31
256.0735 C15H13ClN2+ 1 256.0762 -10.59
256.0812 C15H13ClN2+ 2 256.0762 19.7
257.0358 C16H4FN3+ 2 257.0384 -10.15
258.0475 C15H10ClFN+ 2 258.048 -2.08
259.0485 C14H9ClFN2+ 2 259.0433 20.2
260.045 C14H10ClFN2+ 3 260.0511 -23.5
261.081 C17H10FN2+ 1 261.0823 -4.85
262.0889 C17H11FN2+ 1 262.0901 -4.33
263.0974 C17H12FN2+ 1 263.0979 -2.09
264.1038 C17H13FN2+ 1 264.1057 -7.45
265.0523 C16H10ClN2+ 1 265.0527 -1.46
266.0564 C16H11ClN2+ 1 266.0605 -15.62
268.0321 C16H8ClFN+ 2 268.0324 -0.93
269.0379 C17H4FN3+ 2 269.0384 -1.66
270.0334 C15H8ClFN2+ 1 270.0355 -7.79
270.1023 C18H12N3+ 1 270.1026 -1.04
271.0409 C15H9ClFN2+ 1 271.0433 -8.67
271.1085 C18H13N3+ 1 271.1104 -6.85
272.0497 C15H10ClFN2+ 1 272.0511 -5.27
273.0578 C15H11ClFN2+ 1 273.0589 -3.98
273.0816 C18H10FN2+ 1 273.0823 -2.47
274.0881 C18H11FN2+ 1 274.0901 -7.25
275.0882 C17H10FN3+ 1 275.0853 10.58
276.0928 C17H11FN3+ 1 276.0932 -1.43
277.0954 C17H12FN3+ 1 277.101 -20.08
282.0471 C18H5FN3+ 2 282.0462 3.24
283.0432 C16H9ClFN2+ 1 283.0433 -0.44
284.0505 C16H10ClFN2+ 1 284.0511 -2.01
285.058 C16H11ClFN2+ 1 285.0589 -3.44
286.0507 C15H10ClFN3+ 1 286.0542 -12.19
287.0556 C15H11ClFN3+ 1 287.062 -22.27
288.0935 C18H11FN3+ 1 288.0932 1.22
289.0527 C18H10ClN2+ 1 289.0527 -0.04
289.1005 C18H12FN3+ 1 289.101 -1.64
290.0548 C18H11ClN2+ 2 290.0605 -19.91
290.1086 C18H13FN3+ 1 290.1088 -0.74
291.0506 C17H10ClN3+ 1 291.0558 -17.77
291.1166 C18H14FN3+ 1 291.1166 -0.25
292.0583 C17H11ClN3+ 1 292.0636 -18
297.0584 C17H11ClFN2+ 1 297.0589 -1.72
299.0737 C17H13ClFN2+ 1 299.0746 -2.83
306.0775 C18H13ClN3+ 1 306.0793 -5.7
307.0431 C18H9ClFN2+ 1 307.0433 -0.72
308.0488 C18H10ClFN2+ 1 308.0511 -7.56
309.0578 C18H11ClFN2+ 1 309.0589 -3.59
310.059 C17H10ClFN3+ 2 310.0542 15.61
311.0591 C17H11ClFN3+ 1 311.062 -9.34
325.0777 C18H13ClFN3+ 1 325.0777 0.28
326.0829 C18H14ClFN3+ 1 326.0855 -7.76
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
115.0537 8480 6
120.0366 6908 5
121.0443 18436 13
122.0398 8440 6
127.0409 19296 14
128.049 110860 81
129.0568 211196 155
137.0148 38420 28
138.0112 6864 5
140.0486 7476 5
142.0642 10088 7
143.0723 9840 7
146.0394 25596 18
147.047 55552 41
148.0548 30628 22
152.0256 37344 27
153.044 22636 16
154.0226 9076 6
154.0399 8672 6
154.0511 11828 8
155.0596 34072 25
162.0098 70920 52
162.0707 11656 8
163.0054 45908 33
163.016 45908 33
163.0533 6880 5
164.005 30240 22
164.0252 45080 33
164.061 20080 14
165.0029 13468 9
165.0139 13820 10
166.0225 13160 9
168.0671 11800 8
169.0751 30316 22
170.0523 6820 5
170.0831 55588 41
173.0503 25852 19
174.0576 15352 11
175.0535 10608 7
176.0606 10044 7
177.0209 16808 12
177.0568 40348 29
178.0414 13664 10
180.0205 10736 7
181.0442 15976 11
182.0521 140512 103
183.0599 314984 232
184.0665 81332 60
185.0701 10388 7
186.0468 17348 12
187.0653 8844 6
189.021 207180 152
189.0819 13724 10
190.0249 25256 18
191.0179 52588 38
195.0592 9524 7
195.0785 10192 7
196.0678 156264 115
196.086 15708 11
197.0703 19880 14
198.0704 6856 5
201.0569 17720 13
202.0644 59180 43
203.0361 12352 9
203.072 102240 75
204.0783 28944 21
205.0517 16708 12
208.0555 256192 189
209.0631 1003044 740
210.0676 124540 91
211.0766 16412 12
214.0765 11280 8
215.0844 38220 28
217.0211 80772 59
218.0244 10948 8
219.0183 20464 15
220.0752 17460 12
221.0634 28520 21
222.0711 687304 507
223.0787 1182852 873
224.0257 20420 15
224.0829 145216 107
225.0862 8992 6
226.0655 11796 8
227.0724 12776 9
228.0682 9540 7
229.0756 107652 79
230.0472 17636 13
230.0816 41632 30
231.0548 27448 20
231.0903 19568 14
232.0339 8936 6
232.0549 17240 12
233.062 34556 25
234.069 12184 8
235.0778 15164 11
236.0826 17424 12
237.0936 36700 27
238.0408 24336 17
238.065 9368 6
240.0382 8412 6
241.021 14648 10
242.0172 13064 9
242.0833 10988 8
243.0218 11964 8
243.0913 51596 38
244.0321 93224 68
244.0956 9184 6
245.0389 44556 32
246.0291 25352 18
247.0364 12820 9
247.0692 10508 7
248.0763 11464 8
249.0821 1352920 999
250.0884 458808 338
251.0937 51920 38
253.0755 17924 13
254.0808 6856 5
255.0687 74216 54
256.0323 19288 14
256.0735 10924 8
256.0812 9616 7
257.0358 60208 44
258.0475 221380 163
259.0485 32072 23
260.045 57976 42
261.081 11052 8
262.0889 9428 6
263.0974 43700 32
264.1038 14688 10
265.0523 60192 44
266.0564 11604 8
268.0321 16160 11
269.0379 8860 6
270.0334 10360 7
270.1023 50564 37
271.0409 10384 7
271.1085 26752 19
272.0497 9408 6
273.0578 12800 9
273.0816 36776 27
274.0881 23208 17
275.0882 8668 6
276.0928 58736 43
277.0954 8924 6
282.0471 8148 6
283.0432 56020 41
284.0505 85216 62
285.058 97664 72
286.0507 24304 17
287.0556 25084 18
288.0935 15256 11
289.0527 173700 128
289.1005 10192 7
290.0548 30640 22
290.1086 103148 76
291.0506 48540 35
291.1166 741692 547
292.0583 7980 5
297.0584 13184 9
299.0737 9484 7
306.0775 7896 5
307.0431 49300 36
308.0488 12444 9
309.0578 66412 49
310.059 22244 16
311.0591 36804 27
325.0777 35544 26
326.0829 16452 12
//
