ACCESSION: MSBNK-Athens_Univ-AU227703
RECORD_TITLE: alpha-Hydroxymidazolam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2277
CH$NAME: alpha-Hydroxymidazolam
CH$NAME: 1-Hydroxymidazolam
CH$NAME: [8-chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H13ClFN3O
CH$EXACT_MASS: 341.0731179
CH$SMILES: C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO
CH$IUPAC: InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2
CH$LINK: CAS
59468-90-5
CH$LINK: PUBCHEM
CID:107917
CH$LINK: INCHIKEY
QHSMEGADRFZVNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
97043
CH$LINK: COMPTOX
DTXSID50208175
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 8.557 min
AC$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 342.0799
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-00di-0049000000-46a0a65d361178c6a288
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
168.0667 C11H8N2+ 4 168.0682 -9.07
169.07 C10[13]CH8N2+ 1 169.0721 -12.2
176.0248 C10H7ClN+ 5 176.0262 -7.52
177.0284 C9[13]CH7ClN+ 1 177.0301 -9.6
178.0221 C10H7[37]ClN+ 1 178.0238 -9.44
203.0361 C11H8ClN2+ 3 203.0371 -4.5
204.039 C10[13]CH8ClN2+ 1 204.041 -9.82
205.033 C11H8[37]ClN2+ 1 205.0347 -7.82
206.0356 C12H4N3O+ 3 206.0349 3.23
228.0312 C15H4N2O+ 4 228.0318 -2.7
249.0819 C16H10FN2+ 2 249.0823 -1.56
262.0892 C17H11FN2+ 1 262.0901 -3.29
270.0474 C16H10ClFN+ 3 270.048 -2.38
277.0518 C17H10ClN2+ 2 277.0527 -3.38
283.0425 C16H9ClFN2+ 1 283.0433 -2.66
284.049 C16H10ClFN2+ 1 284.0511 -7.25
288.0925 C18H11FN3+ 1 288.0932 -2.41
289.1003 C18H12FN3+ 1 289.101 -2.32
290.1027 C17[13]CH12FN3+ 1 290.1049 -7.66
296.0508 C17H10ClFN2+ 1 296.0511 -1.16
297.0576 C17H11ClFN2+ 1 297.0589 -4.52
298.0574 C16[13]CH11ClFN2+ 1 298.0628 -18.21
299.0553 C17H11[37]ClFN2+ 1 299.0565 -4.03
304.0629 C18H11ClN3+ 2 304.0636 -2.46
306.0593 C18H11[37]ClN3+ 1 306.0612 -6.22
307.1101 C18H14FN3O+ 1 307.1115 -4.71
324.0696 C18H12ClFN3+ 1 324.0698 -0.71
325.0727 C17[13]CH12ClFN3+ 1 325.0737 -3.06
326.0667 C18H12[37]ClFN3+ 1 326.0674 -2.22
327.0693 C18H13ClFN2O+ 1 327.0695 -0.58
342.0798 C18H14ClFN3O+ 1 342.0804 -1.74
343.0832 C17[13]CH14ClFN3O+ 1 343.0843 -3.17
344.0771 C18H14[37]ClFN3O+ 1 344.078 -2.59
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
168.0667 46932 78
169.07 5408 9
176.0248 38460 64
177.0284 4248 7
178.0221 10324 17
203.0361 237844 397
204.039 24796 41
205.033 58632 97
206.0356 4156 6
228.0312 3904 6
249.0819 4112 6
262.0892 13876 23
270.0474 8024 13
277.0518 5040 8
283.0425 6824 11
284.049 3728 6
288.0925 5116 8
289.1003 35112 58
290.1027 5816 9
296.0508 31468 52
297.0576 57504 96
298.0574 11312 18
299.0553 16340 27
304.0629 14248 23
306.0593 3612 6
307.1101 3904 6
324.0696 597852 999
325.0727 93736 156
326.0667 141748 236
327.0693 15916 26
342.0798 105100 175
343.0832 19044 31
344.0771 29904 49
//
