MSBNK-CASMI_2016-SM860501.txt

ACCESSION: MSBNK-CASMI_2016-SM860501
RECORD_TITLE: Temazepam; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8605
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$EXACT_MASS: 300.06656
CH$SMILES: CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35  (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.581 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 301.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0092000000-36017deb260bb70b05cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0289 C2H4NO+ 1 58.0287 2.45
  95.0491 C6H7O+ 1 95.0491 -0.29
  104.0494 C7H6N+ 1 104.0495 -0.51
  117.0574 C8H7N+ 1 117.0573 0.69
  125.0152 C7H6Cl+ 1 125.0153 -0.21
  138.0105 C7H5ClN+ 2 138.0105 0.03
  150.0106 C8H5ClN+ 2 150.0105 0.41
  152.0261 C8H7ClN+ 2 152.0262 -0.23
  165.0698 C13H9+ 1 165.0699 -0.64
  166.0057 C8H5ClNO+ 2 166.0054 1.88
  170.0366 C8H9ClNO+ 2 170.0367 -0.77
  177.0214 C9H6ClN2+ 2 177.0214 0.05
  180.021 C9H7ClNO+ 2 180.0211 -0.2
  181.0883 C13H11N+ 1 181.0886 -1.69
  193.0886 C14H11N+ 1 193.0886 -0.02
  205.0758 C14H9N2+ 1 205.076 -1.25
  216.0575 C13H11ClN+ 2 216.0575 0.07
  219.0916 C15H11N2+ 1 219.0917 -0.44
  221.0834 C15H11NO+ 2 221.0835 -0.36
  228.0573 C14H11ClN+ 1 228.0575 -0.47
  239.0369 C14H8ClN2+ 1 239.0371 -0.82
  245.0842 C14H14ClN2+ 1 245.084 0.71
  255.0683 C15H12ClN2+ 1 255.0684 -0.29
  257.0472 C14H10ClN2O+ 1 257.0476 -1.76
  271.0632 C15H12ClN2O+ 1 271.0633 -0.38
  273.079 C15H14ClN2O+ 1 273.0789 0.34
  283.0633 C16H12ClN2O+ 1 283.0633 0.08
  301.0739 C16H14ClN2O2+ 1 301.0738 0.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0289 328567 1
  95.0491 305957.6 1
  104.0494 1920237.6 6
  117.0574 1233680 4
  125.0152 1635422.4 5
  138.0105 685865.3 2
  150.0106 458780.7 1
  152.0261 1443543.1 5
  165.0698 329656.8 1
  166.0057 539024.9 1
  170.0366 388173.3 1
  177.0214 5879344 20
  180.021 7118197 24
  181.0883 328951.3 1
  193.0886 12872646 45
  205.0758 577494.2 2
  216.0575 3904562.2 13
  219.0916 387919.5 1
  221.0834 519033.2 1
  228.0573 9722644 34
  239.0369 1430425.8 5
  245.0842 1158670.1 4
  255.0683 285094656 999
  257.0472 1023078.6 3
  271.0632 408137.4 1
  273.079 390989.2 1
  283.0633 60260400 211
  301.0739 117622880 412
//