ACCESSION: MSBNK-Eawag-EQ362405
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-053u-4900000000-066a53ca113150f58406
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.28
  53.0385 C4H5+ 1 53.0386 -0.69
  55.0178 C3H3O+ 1 55.0178 -1.11
  55.0542 C4H7+ 1 55.0542 -1.03
  56.0494 C3H6N+ 1 56.0495 -1.17
  57.0334 C3H5O+ 1 57.0335 -1.07
  57.0699 C4H9+ 1 57.0699 -0.47
  59.0491 C3H7O+ 1 59.0491 -0.7
  65.0385 C5H5+ 1 65.0386 -0.72
  67.0542 C5H7+ 1 67.0542 -0.84
  69.0334 C4H5O+ 1 69.0335 -1.18
  69.0698 C5H9+ 1 69.0699 -0.82
  69.9922 C2NO2+ 1 69.9924 -2.21
  71.049 C4H7O+ 1 71.0491 -1.71
  73.0282 C3H5O2+ 1 73.0284 -2.27
  73.0649 C4H9O+ 1 73.0648 1.08
  76.0393 C2H6NO2+ 1 76.0393 -0.46
  77.0384 C6H5+ 1 77.0386 -2.55
  79.0541 C6H7+ 1 79.0542 -1.22
  81.0334 C5H5O+ 1 81.0335 -1.37
  81.0698 C6H9+ 1 81.0699 -1.44
  83.049 C5H7O+ 1 83.0491 -1.82
  83.0854 C6H11+ 1 83.0855 -1.53
  84.0806 C5H10N+ 1 84.0808 -1.73
  87.0439 C4H7O2+ 1 87.0441 -1.33
  88.0392 C3H6NO2+ 1 88.0393 -0.96
  89.0385 C7H5+ 1 89.0386 -0.86
  91.0542 C7H7+ 1 91.0542 -0.84
  93.0571 C6H7N+ 1 93.0573 -2.26
  93.0698 C7H9+ 1 93.0699 -0.5
  94.0412 C6H6O+ 1 94.0413 -0.92
  95.0491 C6H7O+ 1 95.0491 -0.85
  95.0854 C7H11+ 1 95.0855 -1.12
  97.0074 C8H+ 1 97.0073 0.96
  98.0963 C6H12N+ 1 98.0964 -0.98
  99.0188 C3H3N2O2+ 1 99.0189 -1.35
  99.044 C5H7O2+ 1 99.0441 -0.87
  103.054 C8H7+ 1 103.0542 -2.3
  104.0494 C7H6N+ 1 104.0495 -1.11
  105.0334 C7H5O+ 1 105.0335 -0.77
  105.0447 C6H5N2+ 1 105.0447 -0.71
  105.0572 C7H7N+ 1 105.0573 -0.96
  105.0698 C8H9+ 1 105.0699 -0.92
  106.065 C7H8N+ 1 106.0651 -0.9
  107.0489 C7H7O+ 1 107.0491 -2.16
  107.0854 C8H11+ 1 107.0855 -1
  115.0541 C9H7+ 1 115.0542 -1.1
  116.0494 C8H6N+ 1 116.0495 -1
  116.0618 C9H8+ 1 116.0621 -2.51
  117.0333 C8H5O+ 1 117.0335 -1.29
  117.0698 C9H9+ 1 117.0699 -1
  118.0649 C8H8N+ 1 118.0651 -1.74
  119.0491 C8H7O+ 1 119.0491 0.07
  119.0727 C8H9N+ 1 119.073 -1.77
  119.0854 C9H11+ 1 119.0855 -0.98
  128.0619 C10H8+ 1 128.0621 -1.42
  129.0698 C10H9+ 1 129.0699 -0.83
  131.0854 C10H11+ 1 131.0855 -1.27
  132.0442 C8H6NO+ 1 132.0444 -1.36
  133.0521 C8H7NO+ 1 133.0522 -0.87
  134.0599 C8H8NO+ 1 134.06 -1.05
  134.0962 C9H12N+ 1 134.0964 -1.46
  135.0802 C9H11O+ 1 135.0804 -2.16
  141.0699 C11H9+ 1 141.0699 0.24
  143.0728 C10H9N+ 1 143.073 -0.77
  144.0807 C10H10N+ 1 144.0808 -0.8
  145.0283 C9H5O2+ 1 145.0284 -1.01
  145.0646 C10H9O+ 1 145.0648 -1.59
  146.0599 C9H8NO+ 1 146.06 -0.76
  154.0649 C11H8N+ 1 154.0651 -1.4
  155.0601 C10H7N2+ 1 155.0604 -1.45
  162.0913 C10H12NO+ 1 162.0913 -0.31
  177.0654 C9H9N2O2+ 1 177.0659 -2.62
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  51.0228 625.8 8
  53.0385 3415.5 44
  55.0178 4283 55
  55.0542 10336.8 133
  56.0494 8616.3 111
  57.0334 3438.3 44
  57.0699 2261.5 29
  59.0491 6105.4 78
  65.0385 581.9 7
  67.0542 2899.5 37
  69.0334 2222.2 28
  69.0698 3527 45
  69.9922 571.1 7
  71.049 1957.2 25
  73.0282 1457.6 18
  73.0649 278.7 3
  76.0393 367.3 4
  77.0384 1385.7 17
  79.0541 12914.4 166
  81.0334 371.3 4
  81.0698 4348.1 56
  83.049 1274.9 16
  83.0854 588.2 7
  84.0806 1633.8 21
  87.0439 417.3 5
  88.0392 744 9
  89.0385 13156.6 169
  91.0542 44492.4 574
  93.0571 716.9 9
  93.0698 1466.5 18
  94.0412 349.7 4
  95.0491 8799.6 113
  95.0854 1356.5 17
  97.0074 1610.5 20
  98.0963 675.7 8
  99.0188 2184.6 28
  99.044 581.1 7
  103.054 1707.1 22
  104.0494 4539.8 58
  105.0334 27312.7 352
  105.0447 6749.4 87
  105.0572 2005.7 25
  105.0698 4176.4 53
  106.065 33041.5 426
  107.0489 1419.4 18
  107.0854 687.9 8
  115.0541 12298.6 158
  116.0494 1472 19
  116.0618 509.4 6
  117.0333 6829.3 88
  117.0698 31972.9 412
  118.0649 2130.2 27
  119.0491 403.8 5
  119.0727 550.5 7
  119.0854 3985.3 51
  128.0619 3009.2 38
  129.0698 3376.4 43
  131.0854 742.4 9
  132.0442 1985.7 25
  133.0521 77369.6 999
  134.0599 13768.7 177
  134.0962 8933 115
  135.0802 413.4 5
  141.0699 391.5 5
  143.0728 3021.8 39
  144.0807 21554.4 278
  145.0283 4964.1 64
  145.0646 2479.2 32
  146.0599 512.9 6
  154.0649 1511.1 19
  155.0601 2781 35
  162.0913 5326.9 68
  177.0654 4219.7 54
//