ACCESSION: MSBNK-Eawag-EQ362408
RECORD_TITLE: Phenobarbital; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0udi-9500000000-0ecfff7e43e9e78d677e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.23
  51.0229 C4H3+ 1 51.0229 -0.72
  52.0307 C4H4+ 1 52.0308 -1.38
  53.0021 C3HO+ 1 53.0022 -1.91
  53.0385 C4H5+ 1 53.0386 -1.07
  53.9973 C2NO+ 1 53.9974 -2.59
  55.0177 C3H3O+ 1 55.0178 -1.66
  55.0541 C4H7+ 1 55.0542 -1.39
  56.0494 C3H6N+ 1 56.0495 -2.06
  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 -2.3
  67.0542 C5H7+ 1 67.0542 -0.7
  69.9922 C2NO2+ 1 69.9924 -1.64
  75.0228 C6H3+ 1 75.0229 -2.35
  77.0384 C6H5+ 1 77.0386 -2.03
  78.0463 C6H6+ 1 78.0464 -1.43
  79.0541 C6H7+ 1 79.0542 -1.48
  81.0335 C5H5O+ 1 81.0335 -0.26
  88.0306 C7H4+ 1 88.0308 -1.72
  89.0385 C7H5+ 1 89.0386 -1.2
  90.0463 C7H6+ 1 90.0464 -0.8
  91.0541 C7H7+ 1 91.0542 -0.95
  93.0572 C6H7N+ 1 93.0573 -0.54
  95.049 C6H7O+ 1 95.0491 -1.07
  97.0076 C8H+ 1 97.0073 3.23
  102.0463 C8H6+ 1 102.0464 -1.29
  103.0541 C8H7+ 1 103.0542 -1.42
  104.0494 C7H6N+ 1 104.0495 -1.21
  105.0333 C7H5O+ 1 105.0335 -1.53
  105.0446 C6H5N2+ 1 105.0447 -1.28
  105.0572 C7H7N+ 1 105.0573 -1.15
  106.0649 C7H8N+ 1 106.0651 -1.66
  114.0338 C8H4N+ 1 114.0338 -0.31
  115.0541 C9H7+ 1 115.0542 -1.1
  116.0493 C8H6N+ 1 116.0495 -1.51
  116.0618 C9H8+ 1 116.0621 -2.25
  117.0572 C8H7N+ 1 117.0573 -1.12
  117.0695 C9H9+ 1 117.0699 -2.96
  118.0649 C8H8N+ 1 118.0651 -1.57
  126.0462 C10H6+ 1 126.0464 -1.52
  128.0619 C10H8+ 1 128.0621 -1.42
  129.0701 C10H9+ 1 129.0699 1.58
  132.0443 C8H6NO+ 1 132.0444 -0.91
  133.052 C8H7NO+ 1 133.0522 -1.54
  145.0648 C10H9O+ 1 145.0648 0.2
  155.0601 C10H7N2+ 1 155.0604 -1.45
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0151 2347 50
  51.0229 8576.5 183
  52.0307 262.1 5
  53.0021 1678.7 35
  53.0385 8169.6 174
  53.9973 302.4 6
  55.0177 1707.1 36
  55.0541 2113.4 45
  56.0494 677.2 14
  62.015 573.4 12
  63.0228 7314.6 156
  65.0385 17252.3 368
  66.0463 426.8 9
  67.0542 710.2 15
  69.9922 599.1 12
  75.0228 710.2 15
  77.0384 5476.7 116
  78.0463 9392 200
  79.0541 5714.5 122
  81.0335 486 10
  88.0306 451.1 9
  89.0385 25517.1 545
  90.0463 1508.1 32
  91.0541 29134.1 622
  93.0572 382.3 8
  95.049 19423.8 414
  97.0076 2826.8 60
  102.0463 1665.4 35
  103.0541 650.6 13
  104.0494 46766.8 999
  105.0333 2100.8 44
  105.0446 11436.6 244
  105.0572 1358.3 29
  106.0649 577.7 12
  114.0338 538.1 11
  115.0541 12070 257
  116.0493 438.6 9
  116.0618 430.6 9
  117.0572 1417.7 30
  117.0695 302.7 6
  118.0649 701.5 14
  126.0462 508.1 10
  128.0619 3328.3 71
  129.0701 330.9 7
  132.0443 655.8 14
  133.052 2069.5 44
  145.0648 345.5 7
  155.0601 429.5 9
//