ACCESSION: MSBNK-UFZ-WANA061913D9F1PH
RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-fae3f17dfb77601224f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  104.0495 C7H6N+ 1 104.0495 0.69
  117.0577 C8H7N+ 1 117.0573 3.14
  125.0153 C7H6Cl+ 1 125.0153 0.01
  138.011 C7H5ClN+ 1 138.0105 3.49
  142.0422 C7H9ClN+ 1 142.0418 2.84
  152.0264 C8H7ClN+ 2 152.0262 1.6
  166.0053 C8H5ClNO+ 2 166.0054 -0.68
  170.0369 C8H9ClNO+ 2 170.0367 1.05
  177.0218 C9H6ClN2+ 2 177.0214 2.13
  180.0212 C9H7ClNO+ 2 180.0211 0.79
  193.0888 C14H11N+ 1 193.0886 1.26
  216.0576 C13H11ClN+ 2 216.0575 0.76
  228.0577 C14H11ClN+ 1 228.0575 1.22
  230.0733 C14H13ClN+ 1 230.0731 0.69
  242.0375 C14H9ClNO+ 1 242.0367 3.43
  243.0689 C14H12ClN2+ 1 243.0684 2.09
  245.0844 C14H14ClN2+ 1 245.084 1.77
  255.0686 C15H12ClN2+ 1 255.0684 1.11
  256.0519 C15H11ClNO+ 1 256.0524 -1.9
  257.0479 C14H10ClN2O+ 1 257.0476 1.15
  271.063 C15H12ClN2O+ 1 271.0633 -1.07
  283.0635 C16H12ClN2O+ 1 283.0633 0.76
  301.0738 C16H14ClN2O2+ 1 301.0738 -0.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  104.0495 32906 10
  117.0577 7480 2
  125.0153 8597 2
  138.011 4849.5 1
  142.0422 8480.2 2
  152.0264 12337.3 3
  166.0053 6706.9 2
  170.0369 6253 2
  177.0218 11322.3 3
  180.0212 111681.5 35
  193.0888 152831.1 49
  216.0576 67819.5 21
  228.0577 311758.4 100
  230.0733 6045.8 1
  242.0375 4710.2 1
  243.0689 3267.2 1
  245.0844 30362.4 9
  255.0686 3106892.8 999
  256.0519 5642.5 1
  257.0479 13932.7 4
  271.063 5681.5 1
  283.0635 54770.6 17
  301.0738 5531.5 1
//