ACCESSION: MSBNK-Eawag-EQ362401
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 15; 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 3624

CH$NAME: Phenobarbital
CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: CAS 11097-06-6
CH$LINK: CHEBI 8069
CH$LINK: KEGG C07434
CH$LINK: PUBCHEM CID:4763
CH$LINK: INCHIKEY DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4599
CH$LINK: COMPTOX DTXSID5021122

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 6.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 251.1845
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0921
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$SPLASH: splash10-001i-1890000000-a12eb2be0b05b9f234de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.3
  57.0334 C3H5O+ 1 57.0335 -1.6
  57.0697 C4H9+ 1 57.0699 -2.57
  59.0491 C3H7O+ 1 59.0491 -1.04
  61.0396 CH5N2O+ 1 61.0396 -0.48
  69.0697 C5H9+ 1 69.0699 -1.98
  71.0489 C4H7O+ 1 71.0491 -2.83
  71.0854 C5H11+ 1 71.0855 -1.5
  73.0646 C4H9O+ 1 73.0648 -2.48
  81.0698 C6H9+ 1 81.0699 -0.82
  83.0854 C6H11+ 1 83.0855 -1.89
  84.0807 C5H10N+ 1 84.0808 -1.26
  87.0553 C3H7N2O+ 1 87.0553 -0.45
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0699 C7H9+ 1 93.0699 -0.18
  95.0854 C7H11+ 1 95.0855 -1.23
  99.0439 C5H7O2+ 1 99.0441 -1.78
  99.0803 C6H11O+ 1 99.0804 -1.53
  101.0597 C5H9O2+ 1 101.0597 -0.36
  105.0334 C7H5O+ 1 105.0335 -0.77
  109.1012 C8H13+ 1 109.1012 0.12
  111.0442 C6H7O2+ 1 111.0441 1.3
  111.0802 C7H11O+ 1 111.0804 -2.44
  115.0137 C3H3N2O3+ 1 115.0138 -1.29
  115.0752 C6H11O2+ 1 115.0754 -1.27
  117.0696 C9H9+ 1 117.0699 -1.94
  117.0908 C6H13O2+ 1 117.091 -1.5
  119.0854 C9H11+ 1 119.0855 -0.81
  121.1013 C9H13+ 1 121.1012 1.43
  126.0911 C7H12NO+ 1 126.0913 -1.83
  131.0856 C10H11+ 1 131.0855 0.33
  133.0522 C8H7NO+ 1 133.0522 -0.42
  134.0962 C9H12N+ 1 134.0964 -1.39
  135.08 C9H11O+ 1 135.0804 -2.97
  137.0959 C9H13O+ 1 137.0961 -1.18
  139.0179 C10H3O+ 1 139.0178 0.14
  144.0805 C10H10N+ 1 144.0808 -2.19
  145.0647 C10H9O+ 1 145.0648 -0.7
  147.0802 C10H11O+ 1 147.0804 -1.37
  159.0805 C11H11O+ 1 159.0804 0.62
  162.0912 C10H12NO+ 1 162.0913 -0.99
  169.0966 C8H13N2O2+ 1 169.0972 -3.57
  172.0754 C11H10NO+ 1 172.0757 -1.8
  173.0959 C12H13O+ 1 173.0961 -1.34
  177.0657 C9H9N2O2+ 1 177.0659 -0.81
  187.0751 C12H11O2+ 1 187.0754 -1.15
  188.07 C11H10NO2+ 1 188.0706 -3.22
  189.066 C10H9N2O2+ 1 189.0659 0.98
  190.086 C11H12NO2+ 1 190.0863 -1.24
  205.0607 C10H9N2O3+ 1 205.0608 -0.48
  205.097 C11H13N2O2+ 1 205.0972 -0.8
  215.0814 C12H11N2O2+ 1 215.0815 -0.44
  233.0919 C12H13N2O3+ 1 233.0921 -0.72
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  55.0541 480.6 2
  57.0334 4175.5 17
  57.0697 2015.6 8
  59.0491 15082.4 62
  61.0396 367.3 1
  69.0697 1440.3 6
  71.0489 429.3 1
  71.0854 320.7 1
  73.0646 349.6 1
  81.0698 695.1 2
  83.0854 1222.9 5
  84.0807 2161.1 9
  87.0553 2010.4 8
  91.0541 2922.9 12
  93.0699 349.9 1
  95.0854 679.6 2
  99.0439 2606 10
  99.0803 2905.9 12
  101.0597 3549.5 14
  105.0334 22540.7 94
  109.1012 562.5 2
  111.0442 481.7 2
  111.0802 620 2
  115.0137 441 1
  115.0752 1892.9 7
  117.0696 2676.9 11
  117.0908 3427 14
  119.0854 12062.8 50
  121.1013 334.5 1
  126.0911 1379 5
  131.0856 481.3 2
  133.0522 291.2 1
  134.0962 1925.3 8
  135.08 328.6 1
  137.0959 426 1
  139.0179 460.8 1
  144.0805 556.7 2
  145.0647 10793.3 45
  147.0802 2123.9 8
  159.0805 377.5 1
  162.0912 101651.7 423
  169.0966 2443 10
  172.0754 6846.4 28
  173.0959 520.6 2
  177.0657 59177.7 246
  187.0751 431.4 1
  188.07 403.6 1
  189.066 707.7 2
  190.086 6283.8 26
  205.0607 14798 61
  205.097 7947.9 33
  215.0814 9840.8 41
  233.0919 239526.9 999
//