ACCESSION: MSBNK-Eawag-EQ302202
RECORD_TITLE: Medazepam; LC-ESI-QFT; MS2; CE: 30; 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 3022

CH$NAME: Medazepam
CH$NAME: 7-chloranyl-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₅ClN₂
CH$EXACT_MASS: 270.09238
CH$SMILES: CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
CH$LINK: CAS 2898-11-5
CH$LINK: KEGG D01292
CH$LINK: PUBCHEM CID:4041
CH$LINK: INCHIKEY YLCXGBZIZBEVPZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3901
CH$LINK: COMPTOX DTXSID1048708

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 271.0999
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0997
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$SPLASH: splash10-00di-0090000000-af47b18edb6dcbeff94a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -0.95
  106.0652 C7H8N+ 1 106.0651 0.8
  117.0572 C8H7N+ 1 117.0573 -0.43
  120.0807 C8H10N+ 1 120.0808 -0.8
  152.026 C8H7ClN+ 1 152.0262 -0.94
  165.0214 C8H6ClN2+ 1 165.0214 0.17
  166.0419 C9H9ClN+ 1 166.0418 0.52
  179.037 C9H8ClN2+ 1 179.0371 -0.18
  180.0448 C9H9ClN2+ 1 180.0449 -0.15
  206.0959 C15H12N+ 1 206.0964 -2.5
  207.1044 C15H13N+ 1 207.1043 0.72
  218.0966 C16H12N+ 1 218.0964 0.75
  219.1043 C16H13N+ 1 219.1043 0
  228.0575 C14H11ClN+ 1 228.0575 0.07
  230.0732 C14H13ClN+ 1 230.0731 0.46
  235.123 C16H15N2+ 1 235.123 0.02
  236.1312 C16H16N2+ 1 236.1308 1.91
  242.0731 C15H13ClN+ 1 242.0731 0.07
  243.081 C15H14ClN+ 1 243.0809 0.17
  244.0889 C15H15ClN+ 1 244.0888 0.4
  254.0732 C16H13ClN+ 1 254.0731 0.42
  256.0764 C15H13ClN2+ 1 256.0762 0.83
  271.0996 C16H16ClN2+ 1 271.0997 -0.08
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  91.0541 32404690.2 31
  106.0652 4824900.5 4
  117.0572 1357666.8 1
  120.0807 1357728.4 1
  152.026 2879843.2 2
  165.0214 3514364.8 3
  166.0419 4436295.9 4
  179.037 2826142.3 2
  180.0448 67636759.9 66
  206.0959 1071615.5 1
  207.1044 17095505.3 16
  218.0966 1214108 1
  219.1043 8070066.9 7
  228.0575 8990159.5 8
  230.0732 3223924.8 3
  235.123 1291220.6 1
  236.1312 2161785.5 2
  242.0731 96882253.1 94
  243.081 1536227.1 1
  244.0889 1321316.3 1
  254.0732 17394226.6 17
  256.0764 1311001.3 1
  271.0996 1020199958.7 999
//