ACCESSION: MSBNK-Eawag-EQ302303
RECORD_TITLE: Midazolam; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-002f-0093000000-a8ca99ef6c84536bff07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0604 C5H7N2+ 1 95.0604 0.69
128.0495 C9H6N+ 1 128.0495 0.19
129.0573 C9H7N+ 1 129.0573 0.3
137.0152 C8H6Cl+ 2 137.0153 -0.18
148.0557 C9H7FN+ 1 148.0557 -0.03
152.0262 C8H7ClN+ 1 152.0262 0.57
164.0261 C9H7ClN+ 1 164.0262 -0.39
169.0761 C11H9N2+ 1 169.076 0.68
170.0839 C11H10N2+ 1 170.0838 0.24
173.0514 C10H6FN2+ 1 173.051 2.53
183.0606 C13H8F+ 1 183.0605 0.96
184.0682 C13H9F+ 1 184.0683 -0.38
189.0215 C10H6ClN2+ 1 189.0214 0.57
189.0823 C11H10FN2+ 1 189.0823 0.35
195.0796 C12H9N3+ 1 195.0791 2.52
196.0682 C14H9F+ 1 196.0683 -0.66
203.0737 C15H9N+ 2 203.073 3.69
205.0529 C11H10ClN2+ 1 205.0527 1.16
208.056 C14H7FN+ 1 208.0557 1.28
209.0637 C14H8FN+ 1 209.0635 0.67
214.0774 C12H9FN3+ 2 214.0775 -0.29
215.0855 C17H11+ 2 215.0855 0.02
217.0216 C13H7ClF+ 1 217.0215 0.68
222.0712 C15H9FN+ 1 222.0714 -0.47
223.0794 C15H10FN+ 1 223.0792 1.04
224.0265 C14H7ClN+ 1 224.0262 1.32
227.0742 C11H13ClFN2+ 1 227.0746 -1.68
229.0765 C16H9N2+ 1 229.076 1.94
230.0481 C12H9ClN3+ 1 230.048 0.56
231.0373 C14H9ClF+ 1 231.0371 0.85
231.0555 C12H10ClN3+ 1 231.0558 -1.07
232.0325 C13H8ClFN+ 1 232.0324 0.55
236.0868 C16H11FN+ 1 236.087 -0.82
243.0923 C17H11N2+ 1 243.0917 2.65
244.0326 C14H8ClFN+ 1 244.0324 0.81
245.0405 C14H9ClFN+ 1 245.0402 1.4
249.0824 C16H10FN2+ 1 249.0823 0.51
250.0902 C16H11FN2+ 1 250.0901 0.61
255.0692 C15H12ClN2+ 1 255.0684 3.32
257.0399 C15H9ClFN+ 1 257.0402 -1.04
258.0482 C15H10ClFN+ 1 258.048 0.73
263.098 C17H12FN2+ 1 263.0979 0.37
264.106 C17H13FN2+ 1 264.1057 0.95
265.0529 C16H10ClN2+ 1 265.0527 0.63
268.0331 C16H8ClFN+ 1 268.0324 2.64
270.1027 C18H12N3+ 1 270.1026 0.36
271.1103 C18H13N3+ 1 271.1104 -0.44
272.0509 C15H10ClFN2+ 1 272.0511 -0.87
273.0593 C15H11ClFN2+ 1 273.0589 1.5
273.0827 C18H10FN2+ 1 273.0823 1.71
274.0906 C18H11FN2+ 1 274.0901 1.98
276.0927 C17H11FN3+ 1 276.0932 -1.78
282.049 C17H10ClFN+ 1 282.048 3.58
283.0431 C16H9ClFN2+ 1 283.0433 -0.67
284.0512 C16H10ClFN2+ 1 284.0511 0.44
285.0591 C16H11ClFN2+ 1 285.0589 0.7
289.0531 C18H10ClN2+ 1 289.0527 1.51
289.101 C18H12FN3+ 1 289.101 0.22
290.109 C18H13FN3+ 1 290.1088 0.75
291.1167 C18H14FN3+ 1 291.1166 0.25
297.0595 C17H11ClFN2+ 1 297.0589 1.75
298.0665 C17H12ClFN2+ 1 298.0668 -0.99
299.0747 C17H13ClFN2+ 1 299.0746 0.23
306.0795 C18H13ClN3+ 1 306.0793 0.71
309.0591 C18H11ClFN2+ 1 309.0589 0.52
311.0618 C17H11ClFN3+ 1 311.062 -0.63
325.0779 C18H13ClFN3+ 1 325.0777 0.85
326.0857 C18H14ClFN3+ 1 326.0855 0.61
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
95.0604 1009176.6 3
128.0495 345955.6 1
129.0573 2017485.2 6
137.0152 370470.3 1
148.0557 366978.9 1
152.0262 1026708.1 3
164.0261 3903446.3 11
169.0761 1100246.2 3
170.0839 3028901.5 9
173.0514 332958.9 1
183.0606 1087904 3
184.0682 1682684.6 5
189.0215 3318672.5 10
189.0823 3173773.5 9
195.0796 335480.1 1
196.0682 2319182.2 7
203.0737 340629.5 1
205.0529 5624453.1 17
208.056 7910671 24
209.0637 27863717.6 85
214.0774 2460071.7 7
215.0855 1851092.8 5
217.0216 1283333.8 3
222.0712 3165839.3 9
223.0794 6033042.2 18
224.0265 968516.2 2
227.0742 348629.4 1
229.0765 358048 1
230.0481 9159004.6 28
231.0373 2455514.5 7
231.0555 2602580.6 7
232.0325 1206082.5 3
236.0868 355116.1 1
243.0923 1290508.2 3
244.0326 86511548.5 265
245.0405 2995583 9
249.0824 36393584.5 111
250.0902 22349066.8 68
255.0692 928647 2
257.0399 2962247.2 9
258.0482 15851498.6 48
263.098 1956215.6 5
264.106 898201.7 2
265.0529 6821245.8 20
268.0331 1088666 3
270.1027 4824879.4 14
271.1103 1793357.1 5
272.0509 415099.7 1
273.0593 561949.3 1
273.0827 395593.1 1
274.0906 1406015.9 4
276.0927 372683.6 1
282.049 371007.4 1
283.0431 453532.1 1
284.0512 4466503.6 13
285.0591 46560428.7 142
289.0531 2240424.2 6
289.101 1351448 4
290.109 57563557.4 176
291.1167 325781885.5 999
297.0595 2482805.8 7
298.0665 436608.1 1
299.0747 4384195.8 13
306.0795 6193462.7 18
309.0591 18076400.4 55
311.0618 3314424.3 10
325.0779 7201030.4 22
326.0857 254247033.5 779
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