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MassBank Record: MSBNK-Athens_Univ-AU227702

alpha-Hydroxymidazolam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU227702
RECORD_TITLE: alpha-Hydroxymidazolam; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 342.08
MS$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$SPLASH: splash10-0006-0009000000-4f73303d4a3eeb4373c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0357 C11H8ClN2+ 3 203.0371 -6.5
  205.0327 C11H8[37]ClN2+ 1 205.0347 -9.75
  297.0581 C17H11ClFN2+ 1 297.0589 -2.68
  324.0695 C18H12ClFN3+ 1 324.0698 -0.93
  325.0725 C17[13]CH12ClFN3+ 1 325.0737 -3.85
  326.0667 C18H12[37]ClFN3+ 1 326.0674 -2.24
  327.0695 C18H13ClFN2O+ 1 327.0695 -0.01
  342.0802 C18H14ClFN3O+ 1 342.0804 -0.57
  343.0833 C17[13]CH14ClFN3O+ 1 343.0843 -3.05
  344.0776 C18H14[37]ClFN3O+ 1 344.078 -1.23
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  203.0357 30268 36
  205.0327 8308 10
  297.0581 7596 9
  324.0695 299700 362
  325.0725 43796 53
  326.0667 73784 89
  327.0695 8448 10
  342.0802 825172 999
  343.0833 146000 176
  344.0776 217260 263
//

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