ACCESSION: MSBNK-Eawag-EQ302304
RECORD_TITLE: Midazolam; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0006-0091000000-3edc4aa6f67d99b789a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0418 C3H5N+ 1 55.0417 2.35
95.0604 C5H7N2+ 1 95.0604 0.48
102.0465 C8H6+ 2 102.0464 1.45
105.0574 C7H7N+ 1 105.0573 1.33
109.0449 C7H6F+ 1 109.0448 0.51
121.0447 C8H6F+ 1 121.0448 -0.87
122.04 C7H5FN+ 1 122.0401 -0.52
128.0497 C9H6N+ 1 128.0495 2.06
129.0573 C9H7N+ 1 129.0573 0.23
133.0524 C5H10ClN2+ 1 133.0527 -2.35
137.0153 C8H6Cl+ 2 137.0153 0.33
146.0602 C6H11ClN2+ 1 146.0605 -2.38
148.0556 C9H7FN+ 1 148.0557 -0.5
152.0263 C8H7ClN+ 1 152.0262 1.23
155.0605 C10H7N2+ 1 155.0604 0.55
162.0106 C9H5ClN+ 1 162.0105 0.6
162.0716 C10H9FN+ 1 162.0714 1.33
164.0261 C9H7ClN+ 1 164.0262 -0.39
169.0762 C11H9N2+ 1 169.076 1.1
170.0839 C11H10N2+ 1 170.0838 0.35
173.0509 C10H6FN2+ 1 173.051 -0.07
174.0588 C10H7FN2+ 1 174.0588 0.01
178.0421 C10H9ClN+ 1 178.0418 1.44
183.0607 C13H8F+ 1 183.0605 1.07
184.0685 C13H9F+ 1 184.0683 1.03
187.0672 C11H8FN2+ 1 187.0666 3.41
189.0215 C10H6ClN2+ 1 189.0214 0.62
189.0824 C11H10FN2+ 1 189.0823 0.88
195.0794 C12H9N3+ 1 195.0791 1.49
196.0683 C14H9F+ 1 196.0683 -0.05
196.0872 C12H10N3+ 1 196.0869 1.46
198.0716 C13H9FN+ 1 198.0714 1.04
203.037 C11H8ClN2+ 1 203.0371 -0.11
203.0735 C15H9N+ 1 203.073 2.56
204.0451 C11H9ClN2+ 1 204.0449 1.29
205.053 C11H10ClN2+ 1 205.0527 1.35
208.0559 C14H7FN+ 1 208.0557 0.99
209.0637 C14H8FN+ 1 209.0635 0.82
210.0714 C14H9FN+ 1 210.0714 0.12
212.0636 C11H12ClFN+ 1 212.0637 -0.53
214.0777 C17H10+ 2 214.0777 -0.15
217.0217 C13H7ClF+ 1 217.0215 0.96
220.0757 C12H13ClN2+ 1 220.0762 -1.99
221.0634 C15H8FN+ 1 221.0635 -0.81
222.0713 C15H9FN+ 1 222.0714 -0.02
223.0793 C15H10FN+ 1 223.0792 0.68
224.0259 C14H7ClN+ 1 224.0262 -0.91
224.0873 C15H11FN+ 1 224.087 1.19
226.0663 C11H12ClFN2+ 1 226.0668 -2.15
227.074 C11H13ClFN2+ 2 227.0746 -2.47
229.0761 C16H9N2+ 1 229.076 0.29
230.0482 C12H9ClN3+ 1 230.048 0.99
230.0837 C16H10N2+ 1 230.0838 -0.61
231.038 C14H9ClF+ 1 231.0371 3.93
231.0559 C12H10ClN3+ 1 231.0558 0.45
232.0328 C13H8ClFN+ 1 232.0324 1.85
233.064 C16H8FN+ 1 233.0635 1.94
236.0744 C15H9FN2+ 1 236.0744 -0.2
236.0872 C16H11FN+ 1 236.087 0.79
237.095 C16H12FN+ 1 237.0948 0.93
238.0421 C15H9ClN+ 1 238.0418 1.16
238.0664 C12H12ClFN2+ 1 238.0668 -1.41
240.0821 C12H14ClFN2+ 1 240.0824 -1.36
242.0172 C14H6ClFN+ 1 242.0167 2.06
243.0919 C17H11N2+ 1 243.0917 0.84
244.0326 C14H8ClFN+ 1 244.0324 0.9
245.0405 C14H9ClFN+ 1 245.0402 1.24
249.0824 C16H10FN2+ 1 249.0823 0.71
250.0903 C16H11FN2+ 1 250.0901 0.81
251.0981 C16H12FN2+ 1 251.0979 0.82
255.0692 C15H12ClN2+ 1 255.0684 3.28
256.0328 C15H8ClFN+ 1 256.0324 1.63
256.0765 C15H13ClN2+ 1 256.0762 1.34
257.0279 C14H7ClFN2+ 1 257.0276 1.2
257.0403 C15H9ClFN+ 1 257.0402 0.21
258.0482 C15H10ClFN+ 1 258.048 0.57
263.0982 C17H12FN2+ 1 263.0979 1.2
264.1061 C17H13FN2+ 1 264.1057 1.45
265.0529 C16H10ClN2+ 1 265.0527 0.9
268.0322 C16H8ClFN+ 1 268.0324 -0.57
270.1027 C18H12N3+ 1 270.1026 0.62
271.1106 C18H13N3+ 1 271.1104 0.63
272.0512 C15H10ClFN2+ 1 272.0511 0.46
273.0595 C15H11ClFN2+ 1 273.0589 1.94
273.0824 C18H10FN2+ 1 273.0823 0.43
274.0895 C18H11FN2+ 1 274.0901 -2.18
275.0854 C17H10FN3+ 1 275.0853 0.16
276.0934 C17H11FN3+ 1 276.0932 0.9
279.0686 C17H12ClN2+ 1 279.0684 1.07
282.0491 C17H10ClFN+ 1 282.048 3.79
283.0439 C16H9ClFN2+ 1 283.0433 2.05
284.0512 C16H10ClFN2+ 1 284.0511 0.37
285.0591 C16H11ClFN2+ 1 285.0589 0.7
288.0943 C18H11FN3+ 1 288.0932 4.05
289.0529 C18H10ClN2+ 1 289.0527 0.68
289.1013 C18H12FN3+ 1 289.101 1.22
290.1091 C18H13FN3+ 1 290.1088 0.85
291.1168 C18H14FN3+ 1 291.1166 0.42
297.0587 C17H11ClFN2+ 1 297.0589 -0.78
298.0665 C17H12ClFN2+ 1 298.0668 -0.92
299.0748 C17H13ClFN2+ 1 299.0746 0.73
304.0636 C18H11ClN3+ 1 304.0636 -0.07
306.0794 C18H13ClN3+ 1 306.0793 0.52
307.0436 C18H9ClFN2+ 1 307.0433 0.98
309.0591 C18H11ClFN2+ 1 309.0589 0.42
311.0621 C17H11ClFN3+ 1 311.062 0.27
325.0779 C18H13ClFN3+ 1 325.0777 0.85
326.0857 C18H14ClFN3+ 1 326.0855 0.64
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
55.0418 374734.4 1
95.0604 1928504.8 7
102.0465 1136568.4 4
105.0574 285883.2 1
109.0449 395502.4 1
121.0447 370823.5 1
122.04 370913.7 1
128.0497 1647257.1 6
129.0573 6992866.6 27
133.0524 438326 1
137.0153 1012650.8 3
146.0602 286811.2 1
148.0556 1465427.1 5
152.0263 1796464.9 7
155.0605 459414 1
162.0106 1167857.7 4
162.0716 487289.1 1
164.0261 4770452.2 18
169.0762 2400687.7 9
170.0839 5401629.4 21
173.0509 423161.1 1
174.0588 781791.3 3
178.0421 1033802.9 4
183.0607 2800419 10
184.0685 3325355.8 13
187.0672 266924 1
189.0215 10626427.9 41
189.0824 2660010.2 10
195.0794 840779 3
196.0683 5321260.9 20
196.0872 302808.6 1
198.0716 430516.5 1
203.037 1111831.1 4
203.0735 747996.2 2
204.0451 263420.6 1
205.053 4982817.5 19
208.0559 12083927.7 47
209.0637 55245785.3 216
210.0714 1189922.9 4
212.0636 332326.9 1
214.0777 2208200.2 8
215.0853 2593416.321 10
217.0217 2752468.5 10
220.0757 281302 1
221.0634 295905.2 1
222.0713 8769681.7 34
223.0793 22341036.4 87
224.0259 1362160.8 5
224.0873 329751.9 1
226.0663 2824466.1 11
227.074 2117642.9 8
229.0761 2167734.1 8
230.0482 6651212.2 26
230.0837 1504026.7 5
231.038 1474224.6 5
231.0559 3470282.9 13
232.0328 1523138 5
233.064 276418.7 1
236.0744 285179.1 1
236.0872 1286934.7 5
237.095 440069.2 1
238.0421 1536597 6
238.0664 980217 3
240.0821 487804.1 1
242.0172 403086.4 1
243.0919 3435092.9 13
244.0326 53536312.9 210
245.0405 3516846.4 13
249.0824 55663762.6 218
250.0903 33136338.2 130
251.0981 937019.1 3
255.0692 4486170.6 17
256.0328 326875.7 1
256.0765 303549.2 1
257.0279 1652352.6 6
257.0403 2143188 8
258.0482 19219866 75
263.0982 4208337.8 16
264.1061 1406168.5 5
265.0529 10505315 41
268.0322 1966464.6 7
270.1027 6465312.4 25
271.1106 2645312.5 10
272.0512 373259.2 1
273.0595 1100045.5 4
273.0824 1545228.6 6
274.0895 1464281.8 5
275.0854 314050.5 1
276.0934 2336641.6 9
279.0686 445929.8 1
282.0491 877383.5 3
283.0439 983954.6 3
284.0512 9404983.4 36
285.0591 30860709.4 121
288.0943 294593.9 1
289.0529 6274331.2 24
289.1013 1147281.3 4
290.1091 31165990.3 122
291.1168 254513911.7 999
297.0587 3229366.9 12
298.0665 309316.8 1
299.0748 3298646.1 12
304.0636 323969 1
306.0794 4212061.8 16
307.0436 444802.3 1
309.0591 19918938.4 78
311.0621 3883605.3 15
325.0779 9183809.2 36
326.0857 47491595.8 186
//
