ACCESSION: MSBNK-Eawag-EQ302201
RECORD_TITLE: Medazepam; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-00di-0090000000-9c4f6c5ef00f4df7ab04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0538 C7H7+ 1 91.0542 -4.91
  180.0449 C9H9ClN2+ 1 180.0449 0.07
  207.1041 C15H13N+ 1 207.1043 -0.87
  228.0572 C14H11ClN+ 1 228.0575 -1.2
  242.0733 C15H13ClN+ 1 242.0731 0.65
  254.0737 C16H13ClN+ 1 254.0731 2.19
  271.0997 C16H16ClN2+ 1 271.0997 0.1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0538 3479480.5 2
  180.0449 7832636.1 6
  207.1041 1989805.8 1
  228.0572 1330741.4 1
  242.0733 10742240.7 9
  254.0737 2213685.8 1
  271.0997 1190246983.2 999
//