ACCESSION: MSBNK-Eawag_Additional_Specs-ET260002
RECORD_TITLE: KET; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2600

CH$NAME: KET
CH$NAME: ketoconazole
CH$NAME: 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₂₆H₂₈Cl₂N₄O₄
CH$EXACT_MASS: 530.1488
CH$SMILES: [H][C@]1(COC2=CC=C(C=C2)N2CCN(CC2)C(C)=O)CO[C@@](CN2C=CN=C2)(O1)C1=CC=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
CH$LINK: CAS 65277-42-1
CH$LINK: CHEBI 48336
CH$LINK: PUBCHEM CID:456201
CH$LINK: INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N
CH$LINK: CHEMSPIDER 401695
CH$LINK: COMPTOX DTXSID7029879

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 531.1557
MS$FOCUSED_ION: PRECURSOR_M/Z 531.156
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 1.99.9

PK$SPLASH: splash10-001i-0010190000-05b297df1f5547c196bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -1.19
  81.0446 C4H5N2+ 1 81.0447 -1.04
  82.0525 C4H6N2+ 1 82.0525 -0.36
  112.0756 C6H10NO+ 2 112.0757 -0.49
  135.0679 C8H9NO+ 2 135.0679 0.33
  148.0755 C9H10NO+ 2 148.0757 -1
  167.0812 CH21Cl2O4+ 3 167.0811 0.27
  174.0911 C11H12NO+ 2 174.0913 -1.49
  177.102 C3H23Cl2O3+ 3 177.1019 0.49
  178.1099 C3H24Cl2O3+ 3 178.1097 0.9
  185.9631 C8H4Cl2O+ 1 185.9634 -1.41
  209.036 C6H11Cl2N4+ 4 209.0355 2.03
  216.1018 C13H14NO2+ 2 216.1019 -0.5
  216.1256 C13H16N2O+ 3 216.1257 -0.6
  217.1334 C13H17N2O+ 3 217.1335 -0.65
  219.1126 C5H25Cl2O4+ 3 219.1124 0.66
  220.1205 C12H16N2O2+ 3 220.1206 -0.78
  234.112 C13H16NO3+ 3 234.1125 -1.89
  235.1437 C6H29Cl2O4+ 3 235.1437 -0.23
  238.0059 C11H8Cl2N2+ 3 238.0059 -0.04
  244.005 C11H10Cl2O2+ 3 244.0052 -0.95
  247.1435 C7H29Cl2O4+ 4 247.1437 -0.98
  255.0084 C11H9Cl2N2O+ 3 255.0086 -0.91
  259.1441 C15H19N2O2+ 4 259.1441 0.07
  267.0081 C15H6ClNO2+ 4 267.0082 -0.29
  268.0163 C12H10Cl2N2O+ 3 268.0165 -0.78
  277.1546 C15H21N2O3+ 3 277.1547 -0.26
  282.0318 C16H9ClNO2+ 3 282.0316 0.66
  311.0346 C17H10ClNO3+ 5 311.0344 0.58
  312.0425 C14H14Cl2N2O2+ 4 312.0427 -0.54
  420.076 C21H20Cl2NO4+ 4 420.0764 -1.04
  421.1066 C22H18ClN4O3+ 4 421.1062 0.88
  446.1019 C25H19ClN2O4+ 3 446.1028 -2.1
  463.1184 C23H25Cl2N2O4+ 2 463.1186 -0.34
  489.1452 C24H27Cl2N4O3+ 2 489.1455 -0.58
  531.1558 C26H29Cl2N4O4+ 1 531.156 -0.5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  69.0446 72889.9 3
  81.0446 59770.2 2
  82.0525 720897 31
  112.0756 242001.4 10
  135.0679 139607 6
  148.0755 54675 2
  167.0812 65573.8 2
  174.0911 93728.9 4
  177.102 79692.1 3
  178.1099 36859.3 1
  185.9631 53988.5 2
  209.036 57546.1 2
  216.1018 162003.8 6
  216.1256 34485 1
  217.1334 375312.1 16
  219.1126 532254.6 22
  220.1205 428376.3 18
  234.112 75486 3
  235.1437 154991.2 6
  238.0059 88186.9 3
  244.005 682154.7 29
  247.1435 52613.3 2
  255.0084 440687 19
  259.1441 101824.1 4
  267.0081 77367.6 3
  268.0163 41884.9 1
  277.1546 61543.9 2
  282.0318 135581.6 5
  311.0346 63489.3 2
  312.0425 35591.2 1
  420.076 49371.2 2
  421.1066 113909.3 4
  446.1019 85397.4 3
  463.1184 33904.1 1
  489.1452 2582273.2 111
  531.1558 23138156 999
//