ACCESSION: MSBNK-Eawag-EQ362406
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-05o3-6900000000-b8f9c9d0f71b6d2c6c2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.7
  53.0385 C4H5+ 1 53.0386 -1.07
  55.0178 C3H3O+ 1 55.0178 -1.11
  55.0542 C4H7+ 1 55.0542 -0.85
  56.0494 C3H6N+ 1 56.0495 -1.71
  57.0333 C3H5O+ 1 57.0335 -2.48
  57.0697 C4H9+ 1 57.0699 -2.57
  59.0491 C3H7O+ 1 59.0491 -1.38
  65.0384 C5H5+ 1 65.0386 -2.41
  66.0461 C5H6+ 1 66.0464 -4.11
  67.0542 C5H7+ 1 67.0542 -0.84
  69.0334 C4H5O+ 1 69.0335 -1.9
  69.0698 C5H9+ 1 69.0699 -1.69
  69.9923 C2NO2+ 1 69.9924 -1.21
  71.049 C4H7O+ 1 71.0491 -1.99
  73.0281 C3H5O2+ 1 73.0284 -3.5
  77.0383 C6H5+ 1 77.0386 -2.94
  78.0462 C6H6+ 1 78.0464 -2.71
  79.0541 C6H7+ 1 79.0542 -1.35
  81.0334 C5H5O+ 1 81.0335 -1.37
  81.0697 C6H9+ 1 81.0699 -2.06
  83.0489 C5H7O+ 1 83.0491 -2.66
  84.0808 C5H10N+ 1 84.0808 0.29
  89.0385 C7H5+ 1 89.0386 -1.31
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0572 C6H7N+ 1 93.0573 -1.4
  93.0698 C7H9+ 1 93.0699 -0.5
  95.049 C6H7O+ 1 95.0491 -1.17
  95.0854 C7H11+ 1 95.0855 -1.65
  97.0075 C8H+ 1 97.0073 2.82
  98.0963 C6H12N+ 1 98.0964 -1.49
  99.0188 C3H3N2O2+ 1 99.0189 -0.95
  103.0541 C8H7+ 1 103.0542 -1.33
  104.0494 C7H6N+ 1 104.0495 -1.21
  105.0334 C7H5O+ 1 105.0335 -1.15
  105.0447 C6H5N2+ 1 105.0447 -0.71
  105.0572 C7H7N+ 1 105.0573 -0.48
  105.0697 C8H9+ 1 105.0699 -1.59
  106.065 C7H8N+ 1 106.0651 -1
  107.0489 C7H7O+ 1 107.0491 -2.16
  115.0541 C9H7+ 1 115.0542 -1.01
  116.0493 C8H6N+ 1 116.0495 -1.77
  116.0619 C9H8+ 1 116.0621 -1.65
  117.0334 C8H5O+ 1 117.0335 -1.04
  117.0697 C9H9+ 1 117.0699 -1.25
  118.0647 C8H8N+ 1 118.0651 -3.35
  119.073 C8H9N+ 1 119.073 0.33
  119.0854 C9H11+ 1 119.0855 -0.98
  127.0542 C10H7+ 1 127.0542 -0.45
  128.0619 C10H8+ 1 128.0621 -1.42
  129.0697 C10H9+ 1 129.0699 -1.37
  131.0857 C10H11+ 1 131.0855 1.47
  132.0443 C8H6NO+ 1 132.0444 -0.83
  133.0521 C8H7NO+ 1 133.0522 -1.02
  134.06 C8H8NO+ 1 134.06 -0.52
  134.0962 C9H12N+ 1 134.0964 -1.39
  141.0696 C11H9+ 1 141.0699 -1.96
  143.0728 C10H9N+ 1 143.073 -0.84
  144.0807 C10H10N+ 1 144.0808 -0.73
  145.0283 C9H5O2+ 1 145.0284 -0.45
  145.0648 C10H9O+ 1 145.0648 -0.28
  155.0601 C10H7N2+ 1 155.0604 -1.51
  162.0915 C10H12NO+ 1 162.0913 0.92
  175.0012 C7HN3O3+ 1 175.0012 -0.36
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  51.0228 528.7 8
  53.0385 5686.5 92
  55.0178 3286.1 53
  55.0542 8849.6 143
  56.0494 4909.1 79
  57.0333 1760.1 28
  57.0697 1407.5 22
  59.0491 3852.5 62
  65.0384 1631.1 26
  66.0461 291.6 4
  67.0542 2298.1 37
  69.0334 1701 27
  69.0698 2129.7 34
  69.9923 689.6 11
  71.049 1292.6 21
  73.0281 597.3 9
  77.0383 2581.6 41
  78.0462 490.7 7
  79.0541 14710 239
  81.0334 622 10
  81.0697 2554.3 41
  83.0489 323.7 5
  84.0808 587.5 9
  89.0385 22256 361
  91.0541 44823.4 729
  93.0572 1576.6 25
  93.0698 651.8 10
  95.049 11293.4 183
  95.0854 695.5 11
  97.0075 2381.7 38
  98.0963 741 12
  99.0188 328.3 5
  103.0541 2697.2 43
  104.0494 14872.1 241
  105.0334 13993.2 227
  105.0447 7975.8 129
  105.0572 5089.2 82
  105.0697 2562.8 41
  106.065 22409.5 364
  107.0489 695.4 11
  115.0541 19586.2 318
  116.0493 1717.5 27
  116.0619 1297.6 21
  117.0334 3620.9 58
  117.0697 19777 321
  118.0647 1125.7 18
  119.073 2157.3 35
  119.0854 1544.6 25
  127.0542 707.4 11
  128.0619 4541.2 73
  129.0697 1997.7 32
  131.0857 551.7 8
  132.0443 651.5 10
  133.0521 61419.7 999
  134.06 5253.4 85
  134.0962 2140.1 34
  141.0696 357.8 5
  143.0728 3895.6 63
  144.0807 9742.1 158
  145.0283 1516.9 24
  145.0648 1632.4 26
  155.0601 3008.6 48
  162.0915 328.4 5
  175.0012 359.4 5
//