ACCESSION: MSBNK-Eawag-EQ362409
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0uxs-9300000000-7413ad1c764a1ae4a98e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0229 C4H3+ 1 51.0229 -0.13
  52.0307 C4H4+ 1 52.0308 -1.38
  53.0022 C3HO+ 1 53.0022 -0.4
  53.0386 C4H5+ 1 53.0386 -0.12
  53.9973 C2NO+ 1 53.9974 -1.67
  55.0177 C3H3O+ 1 55.0178 -2.2
  55.0541 C4H7+ 1 55.0542 -1.94
  56.0494 C3H6N+ 1 56.0495 -1.17
  62.015 C5H2+ 1 62.0151 -0.99
  63.0228 C5H3+ 1 63.0229 -1.21
  65.0385 C5H5+ 1 65.0386 -1.18
  66.0463 C5H6+ 1 66.0464 -1.99
  67.0541 C5H7+ 1 67.0542 -1.44
  69.9922 C2NO2+ 1 69.9924 -1.5
  75.0227 C6H3+ 1 75.0229 -2.62
  77.0384 C6H5+ 1 77.0386 -1.9
  78.0463 C6H6+ 1 78.0464 -1.43
  79.0541 C6H7+ 1 79.0542 -1.85
  81.0335 C5H5O+ 1 81.0335 -0.26
  88.0305 C7H4+ 1 88.0308 -3.31
  89.0385 C7H5+ 1 89.0386 -1.2
  90.0462 C7H6+ 1 90.0464 -1.91
  91.0542 C7H7+ 1 91.0542 -0.73
  94.041 C6H6O+ 1 94.0413 -3.36
  95.0491 C6H7O+ 1 95.0491 -0.75
  97.0075 C8H+ 1 97.0073 2.41
  102.0462 C8H6+ 1 102.0464 -1.68
  103.0542 C8H7+ 1 103.0542 -0.36
  104.0494 C7H6N+ 1 104.0495 -1.21
  105.0446 C6H5N2+ 1 105.0447 -0.9
  114.0338 C8H4N+ 1 114.0338 -0.4
  115.0541 C9H7+ 1 115.0542 -0.84
  117.0572 C8H7N+ 1 117.0573 -0.69
  127.054 C10H7+ 1 127.0542 -1.71
  128.0619 C10H8+ 1 128.0621 -0.87
  132.0447 C8H6NO+ 1 132.0444 2.19
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  50.0151 4598 199
  51.0229 14722 639
  52.0307 1365.8 59
  53.0022 2461.5 106
  53.0386 7202.3 312
  53.9973 490.2 21
  55.0177 1319.3 57
  55.0541 741.4 32
  56.0494 590.8 25
  62.015 2727.8 118
  63.0228 12354.7 536
  65.0385 17400.9 755
  66.0463 507.4 22
  67.0541 420 18
  69.9922 682.3 29
  75.0227 1189.4 51
  77.0384 6918.5 300
  78.0463 8506.9 369
  79.0541 1809.3 78
  81.0335 543.9 23
  88.0305 559 24
  89.0385 16961.6 736
  90.0462 408.8 17
  91.0542 13877.9 602
  94.041 282.5 12
  95.0491 19242.3 835
  97.0075 1761.1 76
  102.0462 1385.3 60
  103.0542 508.8 22
  104.0494 23003.3 999
  105.0446 14039.8 609
  114.0338 1520.1 66
  115.0541 9351 406
  117.0572 376.9 16
  127.054 312.7 13
  128.0619 1303.8 56
  132.0447 283.3 12
//