ACCESSION: MSBNK-Athens_Univ-AU155904
RECORD_TITLE: Midazolam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.565 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$FOCUSED_ION: BASE_PEAK 326.0888
MS$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: splash10-0006-0090000000-a3133528f5491f4c9a6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.0503 C3H10ClFN2+ 2 128.0511 -5.91
129.0581 C9H7N+ 2 129.0573 6.13
148.0564 C9H7FN+ 1 148.0557 4.4
152.0269 C8H7ClN+ 2 152.0262 4.6
162.0114 C9H5ClN+ 2 162.0105 5.45
164.027 C9H7ClN+ 2 164.0262 5.38
169.0769 C5H13ClFN3+ 3 169.0777 -4.24
170.0847 C5H14ClFN3+ 2 170.0855 -4.37
182.0535 C13H7F+ 1 182.0526 4.63
183.0615 C13H8F+ 1 183.0605 5.52
184.069 C13H9F+ 1 184.0683 4.05
189.023 C10H6ClN2+ 1 189.0214 8.36
189.0834 C11H10FN2+ 1 189.0823 6.3
191.0201 C10H6[37]ClN2+ 1 191.019 5.89
196.0694 C14H9F+ 1 196.0683 5.61
205.054 C11H10ClN2+ 1 205.0527 6.43
208.0576 C14H7FN+ 1 208.0557 9.11
209.0653 C14H8FN+ 1 209.0635 8.49
210.0688 C13[13]CH8FN+ 1 210.0674 6.51
214.0788 C11H14ClFN+ 3 214.0793 -2.65
215.0868 C17H11+ 2 215.0855 6.03
217.0234 C13H7ClF+ 2 217.0215 8.79
222.0731 C15H9FN+ 1 222.0714 7.77
223.0811 C15H10FN+ 1 223.0792 8.44
224.0851 C14[13]CH10FN+ 1 224.0831 8.95
229.0779 C15H14Cl+ 3 229.0779 0.4
230.05 C12H9ClN3+ 2 230.048 8.7
230.0844 C16H10N2+ 2 230.0838 2.31
231.0567 C12H10ClN3+ 2 231.0558 3.82
243.0933 C17H11N2+ 1 243.0917 6.84
244.0346 C14H8ClFN+ 2 244.0324 8.91
245.0396 C14H9ClFN+ 2 245.0402 -2.51
246.0319 C13H8ClFN2+ 1 246.0355 -14.63
247.0369 C12[13]CH8ClFN2+ 1 247.0394 -10.14
249.0845 C16H10FN2+ 1 249.0823 8.88
250.0915 C16H11FN2+ 1 250.0901 5.61
251.0955 C15[13]CH11FN2+ 1 251.094 6.04
255.0712 C15H12ClN2+ 1 255.0684 11.11
257.0381 C16H4FN3+ 2 257.0384 -0.89
258.0502 C15H10ClFN+ 2 258.048 8.21
260.047 C15H10[37]ClFN+ 1 260.0456 5.34
263.0998 C17H12FN2+ 1 263.0979 7.02
264.1059 C17H13FN2+ 1 264.1057 0.63
265.0547 C16H10ClN2+ 1 265.0527 7.65
267.0518 C16H10[37]ClN2+ 1 267.0503 5.56
268.0342 C16H8ClFN+ 2 268.0324 6.64
270.1048 C18H12N3+ 1 270.1026 8.17
271.1111 C18H13N3+ 1 271.1104 2.48
274.0921 C18H11FN2+ 1 274.0901 7.27
276.0954 C17H11FN3+ 1 276.0932 8.19
284.0533 C16H10ClFN2+ 1 284.0511 7.66
285.0612 C16H11ClFN2+ 1 285.0589 8.09
286.0629 C15[13]CH11ClFN2+ 1 286.0628 0.17
287.0582 C16H11[37]ClFN2+ 1 287.0565 5.86
289.0553 C18H10ClN2+ 1 289.0527 8.83
290.1115 C18H13FN3+ 1 290.1088 9.39
291.1195 C18H14FN3+ 1 291.1166 9.75
292.1224 C17[13]CH14FN3+ 1 292.1205 6.38
293.1255 C16[13]C2H14FN3+ 1 293.1239 5.59
297.0609 C17H11ClFN2+ 1 297.0589 6.76
299.0757 C17H13ClFN2+ 1 299.0746 3.82
306.0809 C18H13ClN3+ 1 306.0793 5.48
309.0614 C18H11ClFN2+ 1 309.0589 7.99
310.0647 C17[13]CH11ClFN2+ 1 310.0628 5.86
311.0618 C18H11[37]ClFN2+ 1 311.0565 16.82
325.0803 C18H13ClFN3+ 1 325.0777 8.08
326.0885 C18H14ClFN3+ 1 326.0855 9.23
327.0898 C17[13]CH14ClFN3+ 1 327.0894 1.34
328.0853 C18H14[37]ClFN3+ 1 328.0831 6.73
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
128.0503 13744 7
129.0581 46216 24
148.0564 11884 6
152.0269 12804 6
162.0114 9608 5
164.027 24264 13
169.0769 13568 7
170.0847 34616 18
182.0535 9504 5
183.0615 37488 20
184.069 30916 16
189.023 65268 35
189.0834 16392 8
191.0201 14936 8
196.0694 38184 20
205.054 20772 11
208.0576 67148 36
209.0653 461424 248
210.0688 46772 25
214.0788 13232 7
215.0868 19460 10
217.0234 17028 9
222.0731 76356 41
223.0811 259652 139
224.0851 31268 16
229.0779 16816 9
230.05 25352 13
230.0844 12164 6
231.0567 19968 10
243.0933 17540 9
244.0346 228980 123
245.0396 45252 24
246.0319 57508 30
247.0369 9292 5
249.0845 415060 223
250.0915 258048 139
251.0955 32912 17
255.0712 21916 11
257.0381 15760 8
258.0502 105268 56
260.047 28180 15
263.0998 23060 12
264.1059 10016 5
265.0547 40468 21
267.0518 12840 6
268.0342 12416 6
270.1048 31488 16
271.1111 19960 10
274.0921 10036 5
276.0954 17188 9
284.0533 43372 23
285.0612 157216 84
286.0629 26644 14
287.0582 41232 22
289.0553 38844 20
290.1115 136192 73
291.1195 1853328 999
292.1224 245252 132
293.1255 14492 7
297.0609 12836 6
299.0757 15144 8
306.0809 16108 8
309.0614 84216 45
310.0647 19208 10
311.0618 40420 21
325.0803 40028 21
326.0885 172576 93
327.0898 32100 17
328.0853 48156 25
//
