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MassBank Record: MSBNK-Eawag-EQ368103

Flunitrazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ368103
RECORD_TITLE: Flunitrazepam; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3681

CH$NAME: Flunitrazepam
CH$NAME: 5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.08627
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS 1622-62-4
CH$LINK: PUBCHEM CID:3380
CH$LINK: INCHIKEY PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3263
CH$LINK: COMPTOX DTXSID7023065

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 7.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 314.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
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 1.9.6

PK$SPLASH: splash10-02t9-0095000000-6905e6ef41a999c5c6bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0287 C2H4NO+ 1 58.0287 -0.69
  80.0494 C5H6N+ 1 80.0495 -0.94
  92.0493 C6H6N+ 1 92.0495 -1.8
  94.0652 C6H8N+ 1 94.0651 0.47
  107.0729 C7H9N+ 1 107.073 -0.47
  109.0448 C7H6F+ 1 109.0448 -0.23
  117.0572 C8H7N+ 1 117.0573 -0.95
  118.065 C8H8N+ 1 118.0651 -0.9
  119.0605 C7H7N2+ 1 119.0604 1.3
  119.0729 C8H9N+ 1 119.073 -0.09
  120.0682 C7H8N2+ 1 120.0682 0.17
  121.0759 C7H9N2+ 1 121.076 -0.78
  123.024 C7H4FO+ 1 123.0241 -0.32
  133.052 C8H7NO+ 1 133.0522 -1.32
  134.04 C8H5FN+ 1 134.0401 -0.63
  143.0604 C9H7N2+ 1 143.0604 0.04
  144.0683 C9H8N2+ 1 144.0682 0.49
  147.0678 C9H9NO+ 1 147.0679 -0.1
  148.0392 C8H6NO2+ 1 148.0393 -0.51
  151.0626 C8H9NO2+ 1 151.0628 -1.19
  165.0659 C8H9N2O2+ 1 165.0659 0.1
  172.0629 C10H8N2O+ 1 172.0631 -1.3
  179.0579 C9H9NO3+ 1 179.0577 1.04
  183.06 C13H8F+ 1 183.0605 -2.38
  190.0611 C9H8N3O2+ 1 190.0611 0.04
  191.0451 C9H7N2O3+ 1 191.0451 -0.1
  193.0608 C9H9N2O3+ 1 193.0608 0.27
  193.0884 C14H11N+ 1 193.0886 -0.94
  197.0635 C13H8FN+ 1 197.0635 0.11
  198.0713 C13H9FN+ 1 198.0714 -0.47
  199.055 C13H8FO+ 3 199.0554 -1.81
  199.0792 C13H10FN+ 1 199.0792 0.16
  201.0529 C10H7N3O2+ 1 201.0533 -1.93
  205.076 C14H9N2+ 1 205.076 -0.36
  210.0714 C14H9FN+ 1 210.0714 0.08
  211.0792 C14H10FN+ 1 211.0792 0.24
  212.087 C14H11FN+ 1 212.087 -0.02
  213.0822 C13H10FN2+ 1 213.0823 -0.25
  213.0948 C14H12FN+ 1 213.0948 -0.18
  214.0662 C13H9FNO+ 2 214.0663 -0.41
  219.0916 C15H11N2+ 1 219.0917 -0.43
  220.0994 C15H12N2+ 1 220.0995 -0.36
  221.1073 C15H13N2+ 1 221.1073 -0.11
  225.0824 C14H10FN2+ 1 225.0823 0.65
  226.0662 C14H9FNO+ 1 226.0663 -0.39
  227.0744 C14H10FNO+ 1 227.0741 1.17
  227.0979 C14H12FN2+ 1 227.0979 0.07
  228.0819 C14H11FNO+ 1 228.0819 -0.04
  228.1056 C14H13FN2+ 1 228.1057 -0.56
  235.0869 C15H11N2O+ 2 235.0866 1.32
  238.0898 C15H11FN2+ 1 238.0901 -1.04
  239.0979 C15H12FN2+ 1 239.0979 0.07
  240.0695 C14H9FN2O+ 1 240.0693 0.57
  240.1057 C15H13FN2+ 1 240.1057 0.05
  241.077 C14H10FN2O+ 1 241.0772 -0.74
  241.0898 C15H12FNO+ 1 241.0897 0.03
  243.0688 C14H10FNO2+ 1 243.069 -0.65
  243.0927 C14H12FN2O+ 1 243.0928 -0.28
  245.0724 C13H10FN2O2+ 1 245.0721 1.3
  246.0565 C13H9FNO3+ 1 246.0561 1.84
  249.1023 C16H13N2O+ 1 249.1022 0.2
  255.0929 C15H12FN2O+ 1 255.0928 0.17
  256.1006 C15H13FN2O+ 1 256.1006 -0.24
  257.0721 C14H10FN2O2+ 1 257.0721 0.11
  259.0881 C14H12FN2O2+ 1 259.0877 1.57
  267.0928 C16H12FN2O+ 1 267.0928 0.05
  268.1006 C16H13FN2O+ 1 268.1006 -0.2
  269.0957 C15H12FN3O+ 1 269.0959 -0.56
  270.0672 C14H9FN3O2+ 1 270.0673 -0.45
  271.0877 C15H12FN2O2+ 1 271.0877 -0.16
  272.0954 C15H13FN2O2+ 1 272.0956 -0.43
  283.0876 C16H12FN2O2+ 1 283.0877 -0.29
  284.0827 C15H11FN3O2+ 1 284.083 -1.17
  284.0962 C16H13FN2O2+ 1 284.0956 2.16
  285.0906 C15H12FN3O2+ 1 285.0908 -0.55
  286.0986 C15H13FN3O2+ 1 286.0986 -0.04
  300.0905 C16H13FN2O3+ 1 300.0905 0.09
  302.0945 C15H13FN3O3+ 1 302.0935 3.26
  314.0934 C16H13FN3O3+ 1 314.0935 -0.37
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  58.0287 1331500.8 4
  80.0494 1048936.6 3
  92.0493 656284.3 2
  94.0652 1561074.5 4
  107.0729 1593107 5
  109.0448 2330664.8 7
  117.0572 800555.6 2
  118.065 494090.2 1
  119.0605 925852.5 2
  119.0729 3067337 9
  120.0682 371021.1 1
  121.0759 456185.6 1
  123.024 4093762.2 13
  133.052 357927 1
  134.04 424895.2 1
  143.0604 544626.9 1
  144.0683 872804.5 2
  147.0678 4191793.8 13
  148.0392 393049.8 1
  151.0626 347166.9 1
  165.0659 10024716 31
  172.0629 2773245.2 8
  179.0579 899516.8 2
  183.06 1328913.9 4
  190.0611 2344015 7
  191.0451 3901534.2 12
  193.0608 6024816 19
  193.0884 398689.3 1
  197.0635 2831780.2 9
  198.0713 954160.3 3
  199.055 812334.1 2
  199.0792 2724184.8 8
  201.0529 732755.6 2
  205.076 1673575.8 5
  210.0714 7022352 22
  211.0792 17243356 54
  212.087 2994611 9
  213.0822 1763451 5
  213.0948 813225.2 2
  214.0662 1916845.5 6
  219.0916 1014166.6 3
  220.0994 1008609.4 3
  221.1073 2167688.8 6
  225.0824 2268505.8 7
  226.0662 456892.9 1
  227.0744 2357890.8 7
  227.0979 5859588 18
  228.0819 5778033.5 18
  228.1056 3993522.5 12
  235.0869 565607 1
  238.0898 799599.6 2
  239.0979 23625714 75
  240.0695 9978340 31
  240.1057 27185292 86
  241.077 721801 2
  241.0898 346328.8 1
  243.0688 1113215.1 3
  243.0927 968941.6 3
  245.0724 545613.4 1
  246.0565 782902.6 2
  249.1023 319746.2 1
  255.0929 2070964.5 6
  256.1006 6415481.5 20
  257.0721 11305332 35
  259.0881 1084794.1 3
  267.0928 10271382 32
  268.1006 314292896 999
  269.0957 407214.1 1
  270.0672 3136982.2 9
  271.0877 1624708 5
  272.0954 5549971 17
  283.0876 4883910 15
  284.0827 1447201.9 4
  284.0962 442306.8 1
  285.0906 1447713.2 4
  286.0986 30794408 97
  300.0905 113044216 359
  302.0945 405703.1 1
  314.0934 223915200 711
//

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