ACCESSION: MSBNK-UFZ-WANA0619155BE0PH
RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Temazepam
CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.066555336
CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS 846-50-4
CH$LINK: CHEBI 9435
CH$LINK: KEGG D00370
CH$LINK: PUBCHEM CID:5391
CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5198
CH$LINK: COMPTOX DTXSID8021309

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.483 min

MS$FOCUSED_ION: BASE_PEAK 301.075
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25893510
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 3.11.2

PK$SPLASH: splash10-0a4i-0190000000-361821157c52d6295211
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0286 C2H4NO+ 1 58.0287 -2.7
  104.0496 C7H6N+ 1 104.0495 0.99
  117.0574 C8H7N+ 1 117.0573 0.99
  125.0154 C7H6Cl+ 1 125.0153 1.35
  138.0106 C7H5ClN+ 2 138.0105 1.06
  142.0418 C7H9ClN+ 2 142.0418 0.15
  150.0107 C8H5ClN+ 2 150.0105 1.43
  152.0264 C8H7ClN+ 2 152.0262 1.4
  166.0056 C8H5ClNO+ 2 166.0054 1.25
  177.0216 C9H6ClN2+ 2 177.0214 1.01
  180.0212 C9H7ClNO+ 2 180.0211 0.96
  193.0888 C14H11N+ 1 193.0886 1.26
  216.0578 C13H11ClN+ 2 216.0575 1.68
  228.0577 C14H11ClN+ 1 228.0575 1.15
  230.0733 C14H13ClN+ 1 230.0731 1.02
  239.0377 C14H8ClN2+ 1 239.0371 2.91
  242.0359 C14H9ClNO+ 1 242.0367 -3.19
  243.0687 C14H12ClN2+ 1 243.0684 1.27
  245.0844 C14H14ClN2+ 1 245.084 1.59
  255.0687 C15H12ClN2+ 1 255.0684 1.29
  256.0528 C15H11ClNO+ 1 256.0524 1.56
  257.0475 C14H10ClN2O+ 1 257.0476 -0.39
  271.064 C15H12ClN2O+ 1 271.0633 2.53
  283.063 C16H12ClN2O+ 1 283.0633 -0.86
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  58.0286 1588.1 1
  104.0496 25409.1 18
  117.0574 11563.4 8
  125.0154 21127.7 15
  138.0106 5434.9 4
  142.0418 4280.7 3
  150.0107 5254.7 3
  152.0264 10744.8 7
  166.0056 3778.1 2
  177.0216 37638.1 27
  180.0212 49158.7 36
  193.0888 165001.5 121
  216.0578 25158.6 18
  228.0577 126194.7 92
  230.0733 1656.4 1
  239.0377 8022.3 5
  242.0359 1485.6 1
  243.0687 4798.6 3
  245.0844 4787.2 3
  255.0687 1357345.9 999
  256.0528 1860.2 1
  257.0475 13196.2 9
  271.064 4061.1 2
  283.063 5144.3 3
//