ACCESSION: MSBNK-Eawag-EQ302306
RECORD_TITLE: Midazolam; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3023
CH$NAME: Midazolam
CH$NAME: 8-chloranyl-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H13ClFN3
CH$EXACT_MASS: 325.07820
CH$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$LINK: KEGG
C07524
CH$LINK: PUBCHEM
CID:4192
CH$LINK: INCHIKEY
DDLIGBOFAVUZHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4047
CH$LINK: COMPTOX
DTXSID5023320
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.086
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0855
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-05fs-0490000000-a323090224c5b01e3990
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.034 C3H4N+ 1 54.0338 3.6
55.0418 C3H5N+ 1 55.0417 3.26
68.0496 C4H6N+ 1 68.0495 1.68
91.0541 C7H7+ 2 91.0542 -1.06
95.0605 C5H7N2+ 1 95.0604 0.79
102.0465 C8H6+ 2 102.0464 0.77
105.0574 C7H7N+ 1 105.0573 0.95
108.0556 C5H6N3+ 1 108.0556 -0.59
109.0448 C7H6F+ 1 109.0448 0.41
113.0398 C3H9ClFN+ 1 113.0402 -3.95
115.0543 C9H7+ 2 115.0542 0.72
121.0449 C8H6F+ 1 121.0448 0.87
122.04 C7H5FN+ 1 122.0401 -0.2
123.0353 C6H4FN2+ 1 123.0353 0.14
127.0417 C9H5N+ 1 127.0417 0.39
128.0496 C9H6N+ 1 128.0495 0.74
129.0573 C9H7N+ 1 129.0573 0.3
133.0448 C9H6F+ 1 133.0448 0.11
133.0523 C5H10ClN2+ 1 133.0527 -3.25
136.0078 C8H5Cl+ 2 136.0074 2.73
137.0154 C8H6Cl+ 2 137.0153 0.99
138.0106 C7H5ClN+ 1 138.0105 1.06
139.0057 C6H4ClN2+ 1 139.0058 -0.38
140.0496 C10H6N+ 1 140.0495 0.82
142.0654 C10H8N+ 1 142.0651 1.93
143.0731 C10H9N+ 1 143.073 1.32
144.0448 C6H9ClN2+ 1 144.0449 -0.47
146.0401 C9H5FN+ 1 146.0401 0.38
146.0602 C6H11ClN2+ 1 146.0605 -2.52
147.048 C9H6FN+ 1 147.0479 0.89
148.0558 C9H7FN+ 1 148.0557 0.45
151.0427 C5H9ClFN2+ 1 151.0433 -3.58
152.0261 C8H7ClN+ 1 152.0262 -0.09
153.0449 C10H5N2+ 1 153.0447 0.88
154.0527 C10H6N2+ 1 154.0525 0.78
155.0603 C10H7N2+ 1 155.0604 -0.48
160.0558 C10H7FN+ 1 160.0557 0.48
162.0106 C9H5ClN+ 1 162.0105 0.54
162.0348 C6H8ClFN2+ 1 162.0355 -3.92
163.0058 C8H4ClN2+ 1 163.0058 0.29
163.0183 C9H6ClN+ 1 163.0183 -0.3
164.0011 C7H3ClN3+ 1 164.001 0.48
164.0261 C9H7ClN+ 1 164.0262 -0.33
165.0698 C13H9+ 2 165.0699 -0.59
168.0573 C9H11ClN+ 1 168.0575 -1.15
168.068 C11H8N2+ 1 168.0682 -0.95
169.0761 C11H9N2+ 1 169.076 0.27
170.0839 C11H10N2+ 1 170.0838 0.3
171.0552 C7H10ClN3+ 1 171.0558 -3.25
173.0509 C10H6FN2+ 1 173.051 -0.25
174.059 C10H7FN2+ 1 174.0588 1.39
176.0266 C10H7ClN+ 1 176.0262 2.37
177.0214 C9H6ClN2+ 1 177.0214 0.27
177.0574 C13H7N+ 1 177.0573 0.56
178.0057 C9H5ClNO+ 2 178.0054 1.47
178.042 C10H9ClN+ 1 178.0418 1.05
179.0379 C9H8ClN2+ 1 179.0371 4.62
180.0212 C9H7ClNO+ 2 180.0211 0.68
180.057 C10H11ClN+ 1 180.0575 -2.3
181.0167 C8H6ClN2O+ 2 181.0163 2.17
181.0446 C13H6F+ 1 181.0448 -0.97
182.0528 C13H7F+ 1 182.0526 0.82
183.0606 C13H8F+ 1 183.0605 0.68
184.0686 C13H9F+ 1 184.0683 1.68
185.0711 C8H12ClN3+ 1 185.0714 -1.66
186.0477 C9H10ClFN+ 1 186.048 -1.73
187.0669 C11H8FN2+ 1 187.0666 1.59
189.0215 C10H6ClN2+ 1 189.0214 0.57
194.0526 C14H7F+ 1 194.0526 -0.26
195.0793 C12H9N3+ 1 195.0791 1.08
196.0684 C14H9F+ 1 196.0683 0.66
196.0872 C12H10N3+ 1 196.0869 1.56
198.0718 C13H9FN+ 1 198.0714 2.15
200.0631 C10H12ClFN+ 1 200.0637 -2.86
201.0575 C15H7N+ 1 201.0573 1.09
202.0651 C15H8N+ 1 202.0651 -0.28
203.0373 C11H8ClN2+ 1 203.0371 1.17
203.0729 C15H9N+ 1 203.073 0
204.0809 C15H10N+ 1 204.0808 0.8
205.0531 C11H10ClN2+ 1 205.0527 1.84
208.0558 C14H7FN+ 1 208.0557 0.65
209.0637 C14H8FN+ 1 209.0635 0.77
210.0715 C14H9FN+ 1 210.0714 0.84
211.0791 C14H10FN+ 1 211.0792 -0.33
214.0774 C12H9FN3+ 2 214.0775 -0.29
215.0859 C17H11+ 2 215.0855 1.55
217.0216 C13H7ClF+ 1 217.0215 0.73
220.076 C12H13ClN2+ 1 220.0762 -1.03
221.0633 C15H8FN+ 1 221.0635 -0.9
222.0715 C15H9FN+ 1 222.0714 0.61
223.0793 C15H10FN+ 1 223.0792 0.54
224.0263 C14H7ClN+ 1 224.0262 0.48
224.0871 C15H11FN+ 1 224.087 0.47
226.0665 C11H12ClFN2+ 1 226.0668 -1.26
227.0742 C11H13ClFN2+ 1 227.0746 -1.76
228.0679 C16H8N2+ 1 228.0682 -1.45
229.0763 C16H9N2+ 1 229.076 1.16
230.0487 C12H9ClN3+ 1 230.048 3.21
230.0834 C16H10N2+ 1 230.0838 -1.74
231.0557 C12H10ClN3+ 1 231.0558 -0.11
231.0918 C16H11N2+ 1 231.0917 0.67
232.0319 C13H8ClFN+ 1 232.0324 -1.99
232.0558 C16H7FN+ 1 232.0557 0.59
233.0638 C16H8FN+ 1 233.0635 0.99
234.0718 C16H9FN+ 1 234.0714 1.78
235.0791 C16H10FN+ 1 235.0792 -0.12
236.0746 C15H9FN2+ 1 236.0744 0.81
236.0874 C16H11FN+ 1 236.087 1.8
237.0833 C15H10FN2+ 1 237.0823 4.25
237.0951 C16H12FN+ 1 237.0948 1.02
238.0423 C15H9ClN+ 1 238.0418 2.21
238.0666 C12H12ClFN2+ 1 238.0668 -0.61
240.0823 C12H14ClFN2+ 1 240.0824 -0.52
241.0215 C15H7ClF+ 1 241.0215 0.07
242.017 C14H6ClFN+ 1 242.0167 0.9
242.084 C17H10N2+ 1 242.0838 0.54
243.0919 C17H11N2+ 1 243.0917 1.01
244.0326 C14H8ClFN+ 1 244.0324 0.94
245.0406 C14H9ClFN+ 1 245.0402 1.44
246.0719 C17H9FN+ 1 246.0714 2.06
247.0663 C16H8FN2+ 1 247.0666 -1.02
248.0749 C16H9FN2+ 1 248.0744 2.02
248.087 C17H11FN+ 1 248.087 -0.22
249.0824 C16H10FN2+ 1 249.0823 0.67
250.0902 C16H11FN2+ 1 250.0901 0.37
251.0974 C16H12FN2+ 1 251.0979 -2.08
253.0763 C18H9N2+ 1 253.076 1.21
255.0691 C15H12ClN2+ 1 255.0684 3.05
256.0322 C15H8ClFN+ 1 256.0324 -0.79
256.0869 C17H10N3+ 1 256.0869 0.06
257.0279 C14H7ClFN2+ 1 257.0276 0.89
257.0405 C15H9ClFN+ 1 257.0402 1.26
258.0482 C15H10ClFN+ 1 258.048 0.85
259.0436 C14H9ClFN2+ 1 259.0433 1.39
260.0273 C17H7ClN+ 1 260.0262 4.29
261.0826 C17H10FN2+ 1 261.0823 1.33
262.0906 C17H11FN2+ 1 262.0901 2.03
263.0985 C17H12FN2+ 1 263.0979 2.19
265.0529 C16H10ClN2+ 1 265.0527 0.78
268.0322 C16H8ClFN+ 1 268.0324 -0.79
269.0399 C16H9ClFN+ 1 269.0402 -1.21
270.0353 C15H8ClFN2+ 1 270.0355 -0.47
270.1027 C18H12N3+ 1 270.1026 0.32
271.0429 C15H9ClFN2+ 1 271.0433 -1.4
271.1102 C18H13N3+ 1 271.1104 -0.88
273.0825 C18H10FN2+ 1 273.0823 0.87
274.0901 C18H11FN2+ 1 274.0901 0.08
275.0853 C17H10FN3+ 1 275.0853 0.01
276.0933 C17H11FN3+ 1 276.0932 0.72
282.0474 C17H10ClFN+ 2 282.048 -2.2
283.0435 C16H9ClFN2+ 1 283.0433 0.92
284.0515 C16H10ClFN2+ 1 284.0511 1.39
285.0589 C16H11ClFN2+ 1 285.0589 -0.14
288.0935 C18H11FN3+ 1 288.0932 1.38
289.0298 C18H8ClNO+ 2 289.0289 3.14
289.0528 C18H10ClN2+ 1 289.0527 0.27
290.1087 C18H13FN3+ 1 290.1088 -0.32
291.1168 C18H14FN3+ 1 291.1166 0.56
297.0596 C17H11ClFN2+ 1 297.0589 2.15
304.0641 C18H11ClN3+ 1 304.0636 1.61
307.0434 C18H9ClFN2+ 1 307.0433 0.36
309.0598 C18H11ClFN2+ 1 309.0589 2.94
310.0536 C17H10ClFN3+ 1 310.0542 -1.9
311.0622 C17H11ClFN3+ 1 311.062 0.5
325.0777 C18H13ClFN3+ 1 325.0777 0.02
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
54.034 902648.7 12
55.0418 821613.7 11
68.0496 861077.6 12
75.023 2862452.665 41
91.0541 1553966.5 22
95.0492 904972.3013 12
95.0605 3026301.2 43
102.0465 14909040.8 213
105.0574 812922.5 11
108.0556 187386.7 2
109.0448 1153777.6 16
113.0398 2145745.8 30
115.0543 2045866.1 29
119.0492 2693857.434 38
120.037 1560673.793 22
121.0449 3657543.7 52
122.04 2140291.1 30
122.9996 900356.3014 12
123.0353 1902838.6 27
127.0417 3555103.5 50
128.0496 12730024.3 182
129.0103 1524130.685 21
129.0448 3255712.134 46
129.0573 18840252.9 270
133.0448 290596.9 4
133.0523 4100651.4 58
134.0401 840204.6343 12
136.0078 321391.6 4
137.0154 5442405.5 78
138.0106 412048.8 5
139.0057 1745678.7 25
140.0496 986462.2 14
142.0654 1176207.6 16
143.0731 806222.3 11
144.0448 1025425.1 14
146.0401 2862884.1 41
146.0602 3269982.2 46
147.048 3247871 46
148.0558 2133268.2 30
151.0427 470680.5 6
152.0261 2956181.8 42
153.0449 2122805.8 30
154.0054 758797.2129 10
154.0399 893355.1054 12
154.0527 956382.3 13
155.0603 3101931.5 44
158.0529 857429.3251 12
160.0558 447135.4 6
161.0472 1041118.607 14
162.0106 6646999.7 95
162.0348 349330.4 5
163.0058 7104952.3 101
163.0183 4130015.6 59
163.0543 823901.8435 11
164.0011 2380482.7 34
164.0261 3430374.1 49
164.0508 737618.0086 10
164.0622 1116932.548 16
165.0698 381840.2 5
168.0573 773232.2 11
168.068 1586791 22
169.0761 1910677.4 27
170.0525 850217.0218 12
170.0839 2551464.9 36
171.0552 873274.4 12
173.0509 1651841.1 23
174.059 1010018.8 14
176.0266 383798.3 5
176.0623 793793.1417 11
177.0214 1869151.1 26
177.0574 3201015.7 45
178.0057 1251583.1 17
178.042 994990.6 14
179.0379 554884.1 7
180.0212 2799848.9 40
180.057 2038212.5 29
181.0167 1108182.6 15
181.0446 1621269.7 23
182.0528 6760227.8 96
183.0606 23856369.8 341
184.0686 2693487.7 38
185.0711 397393.4 5
186.0477 8089948.3 115
187.0669 402646.5 5
189.0215 13042641.1 186
190.0653 1096398.017 15
193.0651 1312855.131 18
194.0526 357716 5
195.0793 435677.1 6
196.0684 12890855.2 184
196.0872 1392409.4 19
198.0718 1061659.3 15
200.0631 1973482.5 28
201.0575 3466102.8 49
202.0651 5002021 71
203.0373 1169049.2 16
203.0729 9718439.6 139
204.0809 2450270.6 35
205.0531 412224.7 5
208.0558 22078032.8 316
209.0637 44111615.4 632
210.0715 2972762 42
211.0791 272356.7 3
214.0427 772800.6294 11
214.0774 311518.5 4
215.0859 1664951.2 23
217.0216 7856451 112
220.076 4181729.6 59
221.0633 3183905.6 45
222.0715 62356868.5 893
223.0793 29872950.1 428
224.0263 2365232.2 33
224.0871 2060651.6 29
226.0665 4254964 60
227.0742 2755780.8 39
228.0679 1647599.3 23
229.0763 10671039 152
230.0487 793974.2 11
230.0834 2112483.7 30
231.0557 1113555.2 15
231.0918 1632876.7 23
232.0319 374550.9 5
232.0558 2130649.4 30
233.0638 1965337.9 28
234.0718 1101216.3 15
235.0791 1390163.9 19
236.0746 1594610.8 22
236.0874 1540731.6 22
237.0833 643221.8 9
237.0951 2356895.9 33
238.0423 1505011.7 21
238.0666 1226404.5 17
240.0823 1172966.6 16
241.0215 1256885.7 18
242.017 1286221.6 18
242.084 2288612.4 32
243.025 775125.1683 11
243.0919 4433020.5 63
244.0326 2144140 30
245.0406 1726507.5 24
246.0719 784311.7 11
247.0663 1067699.4 15
248.0749 363973.1 5
248.087 350914.7 5
249.0824 69691085.7 999
250.0902 8513850.4 122
251.0974 550266.1 7
253.0763 3827628.7 54
255.0691 13436794 192
256.0322 1586348.1 22
256.0869 1025880.2 14
257.0279 3233273 46
257.0405 2069764.5 29
258.0482 8900211.7 127
259.0436 330500.7 4
260.0273 199841.7 2
261.0826 1166080.6 16
262.0906 735288 10
263.0985 2222414.1 31
265.0529 3496733.9 50
268.0322 1178338.8 16
269.0399 300527.8 4
270.0353 253719.8 3
270.1027 3532245.8 50
271.0429 451566.4 6
271.1102 353763.8 5
273.0825 2814885.7 40
274.0901 253318.7 3
275.0853 284902.8 4
276.0933 2634337.3 37
282.0474 258648.8 3
283.0435 5790894.6 83
284.0515 3044516.8 43
285.0589 1647115.4 23
288.0935 1073162.9 15
289.0298 1380726.2 19
289.0528 14569118.3 208
290.1087 3395721.1 48
291.1168 9867662.3 141
297.0596 790836.3 11
304.0641 446899.6 6
307.0434 5586784.1 80
309.0598 1885352.1 27
310.0536 349020.7 5
311.0622 256844.7 3
325.0777 435085.1 6
//
