MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EQ364103

Florfenicol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ364103
RECORD_TITLE: Florfenicol; LC-ESI-QFT; MS2; CE: 45; 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 3641

CH$NAME: Florfenicol
CH$NAME: 2,2-dichloro-N-{3-fluoro-1-hydroxy-1-[4-(methylsulfonyl)phenyl]propan-2-yl}acetamide
CH$NAME: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H14Cl2FNO4S
CH$EXACT_MASS: 357.00046
CH$SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O
CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)
CH$LINK: CAS 73231-34-2
CH$LINK: PUBCHEM CID:5201447
CH$LINK: INCHIKEY AYIRNRDRBQJXIF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4372750

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 390.0331
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0077
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$SPLASH: splash10-0a5c-0790000000-85a50d90e64ed2ba1dae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.12
  77.0384 C6H5+ 1 77.0386 -2.42
  78.9848 CH3O2S+ 1 78.9848 -0.34
  82.9449 CHCl2+ 1 82.945 -1.11
  102.0463 C8H6+ 1 102.0464 -1.39
  103.054 C8H7+ 1 103.0542 -2.3
  104.062 C8H8+ 1 104.0621 -0.69
  107.0491 C7H7O+ 1 107.0491 -0.67
  109.9559 C2H2Cl2N+ 1 109.9559 -0.1
  115.0541 C9H7+ 1 115.0542 -1.19
  127.0538 C10H7+ 1 127.0542 -3.2
  128.062 C10H8+ 1 128.0621 -0.25
  129.0573 C9H7N+ 1 129.0573 -0.16
  129.0698 C10H9+ 1 129.0699 -0.67
  130.0651 C9H8N+ 1 130.0651 0.19
  131.0491 C9H7O+ 2 131.0491 0.07
  131.073 C9H9N+ 1 131.073 0.15
  132.0569 C9H8O+ 2 132.057 -0.27
  133.0648 C9H9O+ 2 133.0648 -0.31
  134.0526 C9H7F+ 1 134.0526 -0.52
  141.0572 C10H7N+ 1 141.0573 -0.86
  142.0651 C10H8N+ 2 142.0651 0.1
  145.0648 C10H9O+ 2 145.0648 0.13
  150.0231 C9H7Cl+ 2 150.0231 -0.13
  151.079 C9H10FN+ 2 151.0792 -0.85
  152.087 C9H11FN+ 1 152.087 -0.16
  155.0603 C4H13NO3S+ 1 155.0611 -4.62
  157.0521 C10H7NO+ 2 157.0522 -0.54
  158.06 C10H8NO+ 2 158.06 -0.07
  162.023 C10H7Cl+ 2 162.0231 -0.24
  163.0309 C10H8Cl+ 2 163.0309 -0.15
  166.042 C9H9ClN+ 3 166.0418 1.18
  169.0523 C11H7NO+ 2 169.0522 0.62
  170.06 C11H8NO+ 2 170.06 -0.24
  171.0679 C11H9NO+ 2 171.0679 0.14
  176.026 C10H7ClN+ 3 176.0262 -0.87
  177.034 C10H8ClN+ 3 177.034 -0.05
  178.0179 C10H7ClO+ 2 178.018 -0.3
  178.0417 C10H9ClN+ 2 178.0418 -0.36
  188.0259 C11H7ClN+ 2 188.0262 -1.45
  189.0099 C11H6ClO+ 3 189.0102 -1.32
  193.0316 C10H9O2S+ 2 193.0318 -0.92
  196.9919 C10H7Cl2+ 2 196.9919 -0.21
  205.0291 C11H8ClNO+ 4 205.0289 0.86
  206.0367 C11H9ClNO+ 3 206.0367 0.01
  210.0583 C10H12NO2S+ 1 210.0583 -0.17
  213.0381 C10H10FO2S+ 3 213.038 0.44
  220.0425 C11H10NO2S+ 2 220.0427 -0.85
  226.0425 C8H15ClO3S+ 2 226.0425 0.07
  230.0646 C10H13FNO2S+ 1 230.0646 0.24
  238.053 C11H12NO3S+ 1 238.0532 -0.88
  241.0055 C11H9Cl2NO+ 4 241.0056 -0.21
  284.0144 C12H11ClNO3S+ 2 284.0143 0.39
  285.022 C12H12ClNO3S+ 2 285.0221 -0.4
  319.9906 C12H12Cl2NO3S+ 2 319.9909 -1.08
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  63.0227 11027.5 1
  77.0384 14768.4 1
  78.9848 17081.6 1
  82.9449 325861.7 31
  102.0463 13814.6 1
  103.054 86014.2 8
  104.062 51589.1 4
  107.0491 17905 1
  109.9559 79956.8 7
  115.0541 112527.6 10
  127.0538 33026.9 3
  128.062 379302.1 36
  129.0573 160233.9 15
  129.0698 18541.7 1
  130.0651 1312497.4 126
  131.0491 246970.4 23
  131.073 1353341.8 130
  132.0569 5529458.5 532
  133.0648 49678.8 4
  134.0526 181188.9 17
  141.0572 19368.9 1
  142.0651 273289.3 26
  145.0648 96853.5 9
  150.0231 164240.6 15
  151.079 15781.7 1
  152.087 12764.7 1
  155.0603 227343.9 21
  157.0521 17503.7 1
  158.06 134516.3 12
  162.023 70716.1 6
  163.0309 1381527.1 133
  166.042 25951.6 2
  169.0523 30888.5 2
  170.06 4515465 434
  171.0679 83458.4 8
  176.026 21099.8 2
  177.034 423530.4 40
  178.0179 47411.2 4
  178.0417 103367.4 9
  188.0259 12490.4 1
  189.0099 15322.9 1
  193.0316 22575.6 2
  196.9919 33496.2 3
  205.0291 184992.6 17
  206.0367 10376429 999
  210.0583 1330131.1 128
  213.0381 31159.3 2
  220.0425 14105.2 1
  226.0425 20148 1
  230.0646 619598.8 59
  238.053 25286.7 2
  241.0055 6930945.5 667
  284.0144 84183.2 8
  285.022 42598.3 4
  319.9906 35820.1 3
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo