ACCESSION: MSBNK-Eawag-EQ362407
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0uy3-8900000000-6bcd457bfff85f05fe9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.23
  51.0228 C4H3+ 1 51.0229 -1.5
  53.0021 C3HO+ 1 53.0022 -1.91
  53.0385 C4H5+ 1 53.0386 -1.07
  55.0177 C3H3O+ 1 55.0178 -1.66
  55.0541 C4H7+ 1 55.0542 -1.39
  56.0494 C3H6N+ 1 56.0495 -1.53
  57.0334 C3H5O+ 1 57.0335 -0.9
  59.049 C3H7O+ 1 59.0491 -2.39
  63.0228 C5H3+ 1 63.0229 -2.64
  65.0385 C5H5+ 1 65.0386 -1.48
  66.0463 C5H6+ 1 66.0464 -2.14
  67.0541 C5H7+ 1 67.0542 -2.49
  69.0333 C4H5O+ 1 69.0335 -2.77
  69.9922 C2NO2+ 1 69.9924 -1.78
  77.0384 C6H5+ 1 77.0386 -2.03
  78.0463 C6H6+ 1 78.0464 -1.81
  79.0541 C6H7+ 1 79.0542 -1.6
  81.0333 C5H5O+ 1 81.0335 -2.48
  81.0697 C6H9+ 1 81.0699 -1.93
  89.0384 C7H5+ 1 89.0386 -1.42
  91.0541 C7H7+ 1 91.0542 -1.06
  93.0571 C6H7N+ 1 93.0573 -2.37
  94.0411 C6H6O+ 1 94.0413 -2.19
  95.049 C6H7O+ 1 95.0491 -1.17
  97.0076 C8H+ 1 97.0073 3.23
  102.0462 C8H6+ 1 102.0464 -1.78
  103.054 C8H7+ 1 103.0542 -2.1
  104.0493 C7H6N+ 1 104.0495 -1.5
  105.0333 C7H5O+ 1 105.0335 -1.34
  105.0446 C6H5N2+ 1 105.0447 -0.81
  105.0572 C7H7N+ 1 105.0573 -1.15
  105.0695 C8H9+ 1 105.0699 -3.2
  106.065 C7H8N+ 1 106.0651 -0.71
  111.023 C9H3+ 1 111.0229 0.57
  115.0541 C9H7+ 1 115.0542 -1.1
  116.0493 C8H6N+ 1 116.0495 -1.94
  116.0619 C9H8+ 1 116.0621 -1.48
  117.0572 C8H7N+ 1 117.0573 -1.2
  117.0697 C9H9+ 1 117.0699 -1.51
  118.0649 C8H8N+ 1 118.0651 -2.17
  119.0729 C8H9N+ 1 119.073 -0.68
  126.0464 C10H6+ 1 126.0464 0.3
  127.054 C10H7+ 1 127.0542 -2.1
  128.062 C10H8+ 1 128.0621 -0.72
  129.0698 C10H9+ 1 129.0699 -0.67
  132.0443 C8H6NO+ 1 132.0444 -0.91
  133.052 C8H7NO+ 1 133.0522 -1.32
  134.06 C8H8NO+ 1 134.06 -0.6
  143.073 C10H9N+ 1 143.073 0.41
  144.0807 C10H10N+ 1 144.0808 -0.25
  145.0646 C10H9O+ 1 145.0648 -1.46
  146.0596 C9H8NO+ 1 146.06 -3.29
  155.0603 C10H7N2+ 1 155.0604 -0.16
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.015 1171.2 21
  51.0228 3802.7 70
  53.0021 1250.5 23
  53.0385 6262.8 116
  55.0177 3244 60
  55.0541 5951.5 111
  56.0494 3148.8 58
  57.0334 529.2 9
  59.049 656.2 12
  63.0228 1594.1 29
  65.0385 8344.1 155
  66.0463 557.3 10
  67.0541 1742.8 32
  69.0333 346.3 6
  69.9922 1341.4 25
  77.0384 4100.7 76
  78.0463 6252.2 116
  79.0541 13432.9 250
  81.0333 599 11
  81.0697 416.6 7
  89.0384 31335.5 584
  91.0541 48455.6 904
  93.0571 599 11
  94.0411 396.5 7
  95.049 17965.2 335
  97.0076 2613.3 48
  102.0462 1831.7 34
  103.054 2637.4 49
  104.0493 53534.6 999
  105.0333 6169.1 115
  105.0446 13049.7 243
  105.0572 5768.8 107
  105.0695 722 13
  106.065 7149.7 133
  111.023 520.8 9
  115.0541 22349.2 417
  116.0493 1385.1 25
  116.0619 1392.1 25
  117.0572 2123.2 39
  117.0697 4629.1 86
  118.0649 1368.7 25
  119.0729 1941.1 36
  126.0464 558.4 10
  127.054 1591.2 29
  128.062 4202.4 78
  129.0698 456.1 8
  132.0443 2086.4 38
  133.052 21743.8 405
  134.06 1101.8 20
  143.073 2933.1 54
  144.0807 1127.5 21
  145.0646 1486.8 27
  146.0596 391.2 7
  155.0603 1993.7 37
//