ACCESSION: MSBNK-Eawag-EQ362402
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-03di-1920000000-43ed71cd16bfceef49e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -3.85
  55.0178 C3H3O+ 1 55.0178 -0.93
  55.0541 C4H7+ 1 55.0542 -1.39
  56.0494 C3H6N+ 1 56.0495 -0.99
  57.0334 C3H5O+ 1 57.0335 -1.42
  57.0698 C4H9+ 1 57.0699 -1.34
  59.0491 C3H7O+ 1 59.0491 -1.38
  61.0397 CH5N2O+ 1 61.0396 0.18
  69.0335 C4H5O+ 1 69.0335 -0.16
  69.0697 C5H9+ 1 69.0699 -2.12
  71.049 C4H7O+ 1 71.0491 -1.28
  71.0853 C5H11+ 1 71.0855 -2.77
  73.0283 C3H5O2+ 1 73.0284 -1.72
  73.0647 C4H9O+ 1 73.0648 -1.8
  77.0384 C6H5+ 1 77.0386 -2.42
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0697 C6H9+ 1 81.0699 -2.3
  83.049 C5H7O+ 1 83.0491 -1.94
  83.0854 C6H11+ 1 83.0855 -1.53
  84.0807 C5H10N+ 1 84.0808 -1.26
  87.0439 C4H7O2+ 1 87.0441 -1.33
  87.0552 C3H7N2O+ 1 87.0553 -1.37
  88.0391 C3H6NO2+ 1 88.0393 -2.1
  91.0541 C7H7+ 1 91.0542 -1.17
  93.0698 C7H9+ 1 93.0699 -0.82
  95.0489 C6H7O+ 1 95.0491 -2.75
  95.0855 C7H11+ 1 95.0855 -0.7
  97.0646 C6H9O+ 1 97.0648 -2.28
  98.0962 C6H12N+ 1 98.0964 -1.89
  99.044 C5H7O2+ 1 99.0441 -0.36
  99.0803 C6H11O+ 1 99.0804 -1.63
  101.0596 C5H9O2+ 1 101.0597 -0.85
  105.0334 C7H5O+ 1 105.0335 -0.96
  106.065 C7H8N+ 1 106.0651 -1
  107.0853 C8H11+ 1 107.0855 -1.74
  109.1013 C8H13+ 1 109.1012 1.5
  111.044 C6H7O2+ 1 111.0441 -0.68
  115.0138 C3H3N2O3+ 1 115.0138 -0.07
  115.0752 C6H11O2+ 1 115.0754 -1.36
  117.0697 C9H9+ 1 117.0699 -1.08
  117.0911 C6H13O2+ 1 117.091 0.46
  119.0854 C9H11+ 1 119.0855 -0.9
  126.0912 C7H12NO+ 1 126.0913 -1.43
  127.0755 C7H11O2+ 1 127.0754 0.98
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0854 C10H11+ 1 131.0855 -0.81
  133.0516 C8H7NO+ 1 133.0522 -4.25
  134.0599 C8H8NO+ 1 134.06 -1.27
  134.0963 C9H12N+ 1 134.0964 -1.01
  137.0959 C9H13O+ 1 137.0961 -1.76
  139.0181 C10H3O+ 1 139.0178 1.86
  144.0806 C10H10N+ 1 144.0808 -1.15
  145.0647 C10H9O+ 1 145.0648 -0.49
  145.101 C11H13+ 1 145.1012 -1.43
  147.0802 C10H11O+ 1 147.0804 -1.71
  157.1011 C12H13+ 1 157.1012 -0.43
  159.0806 C11H11O+ 1 159.0804 1
  162.0912 C10H12NO+ 1 162.0913 -1.05
  169.0968 C8H13N2O2+ 1 169.0972 -2.03
  172.0754 C11H10NO+ 1 172.0757 -1.45
  173.0959 C12H13O+ 1 173.0961 -0.93
  177.0657 C9H9N2O2+ 1 177.0659 -0.98
  188.0703 C11H10NO2+ 1 188.0706 -1.73
  189.0654 C10H9N2O2+ 1 189.0659 -2.24
  190.086 C11H12NO2+ 1 190.0863 -1.5
  205.0606 C10H9N2O3+ 1 205.0608 -0.68
  205.097 C11H13N2O2+ 1 205.0972 -0.75
  215.0813 C12H11N2O2+ 1 215.0815 -1.04
  233.0918 C12H13N2O3+ 1 233.0921 -1.11
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  51.0227 319.1 2
  55.0178 285.4 1
  55.0541 645.8 4
  56.0494 329.7 2
  57.0334 4956.1 31
  57.0698 2084 13
  59.0491 14694 93
  61.0397 335.3 2
  69.0335 362.7 2
  69.0697 1705.5 10
  71.049 580.9 3
  71.0853 376.1 2
  73.0283 548.8 3
  73.0647 431 2
  77.0384 372.5 2
  79.0542 351.5 2
  81.0697 1623.2 10
  83.049 351.2 2
  83.0854 1655.3 10
  84.0807 4332.5 27
  87.0439 653.7 4
  87.0552 546.5 3
  88.0391 546.9 3
  91.0541 9271.2 59
  93.0698 349.6 2
  95.0489 476 3
  95.0855 1346.4 8
  97.0646 351 2
  98.0962 673.9 4
  99.044 2672.7 17
  99.0803 4461.2 28
  101.0596 2469.4 15
  105.0334 33591 214
  106.065 3177 20
  107.0853 489 3
  109.1013 1312.8 8
  111.044 383.2 2
  115.0138 1340 8
  115.0752 731 4
  117.0697 9274.2 59
  117.0911 661.5 4
  119.0854 19886.4 126
  126.0912 8032.8 51
  127.0755 376.6 2
  129.0698 574.8 3
  131.0854 613.4 3
  133.0516 760.4 4
  134.0599 1893.8 12
  134.0963 6022 38
  137.0959 361.8 2
  139.0181 496.2 3
  144.0806 6861.4 43
  145.0647 12908.9 82
  145.101 754.4 4
  147.0802 4192.9 26
  157.1011 299.2 1
  159.0806 466.7 2
  162.0912 156786.8 999
  169.0968 2550.5 16
  172.0754 13832.8 88
  173.0959 1569.7 10
  177.0657 71193.5 453
  188.0703 505.3 3
  189.0654 1177.5 7
  190.086 5016.1 31
  205.0606 23903.2 152
  205.097 4447 28
  215.0813 7243.4 46
  233.0918 60557 385
//