ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00147
RECORD_TITLE: Benzophenone-4; LC-ESI-QTOF; MS2; CE: 40.0V; [M-H]-
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Benzophenone-4
CH$NAME: Sulisobenzone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₂O₆S
CH$EXACT_MASS: 308.03546
CH$SMILES: COc1cc(c(cc1S(=O)(=O)O)C(=O)c2ccccc2)O
CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18829
CH$LINK: COMPTOX DTXSID2042436
CH$LINK: PUBCHEM CID:19988

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 307.02818
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-03gi-7590000000-b7afd1d3d333b910051d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  63.9622 447 64
  68.9957 214 30
  77.0396 58 8
  78.0100 104 15
  79.9573 7025 999
  80.9647 1384 197
  91.0193 98 14
  92.9952 381 54
  94.0054 962 137
  94.9941 126 18
  95.0134 180 26
  104.9951 89 13
  113.9771 135 19
  116.9942 113 16
  121.0291 55 8
  122.0008 731 104
  123.0074 147 21
  141.9727 124 18
  145.0293 272 39
  149.0236 103 15
  149.9955 366 52
  154.9918 66 9
  155.0502 318 45
  157.9678 334 47
  158.9754 67 10
  167.0500 407 58
  169.0296 59 8
  171.0458 61 9
  172.0515 129 18
  182.0376 1674 238
  183.0449 1093 155
  184.0524 540 77
  185.9628 532 76
  199.0399 603 86
  200.0473 890 127
  200.9868 68 10
  208.9748 74 11
  210.0329 296 42
  211.0398 6568 934
  212.0476 223 32
  213.9578 750 107
  216.9896 216 31
  227.0345 233 33
  227.0706 326 46
  228.0425 712 101
  228.9807 394 56
  263.0010 956 136
  264.0079 160 23
  266.9850 74 11
  290.9965 1519 216
  307.0281 110 16
//