ACCESSION: MSBNK-UFZ-WANA061905070APH
RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 10.500 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 6147626
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$SPLASH: splash10-0a59-0092000000-b4c6d39224fe22ba140c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0219 C9H7ClNO+ 1 180.0211 4.35
  228.0585 C14H11ClN+ 1 228.0575 4.46
  255.0694 C15H12ClN2+ 1 255.0684 4.3
  283.0644 C16H12ClN2O+ 1 283.0633 3.87
  301.0749 C16H14ClN2O2+ 1 301.0738 3.51
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  180.0219 4097.1 26
  228.0585 7416.2 48
  255.0694 152012.3 999
  283.0644 93604.2 615
  301.0749 60107 395
//