MassBank Record: SM863453



 Chlorophene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM863453
RECORD_TITLE: Chlorophene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8634

CH$NAME: Chlorophene CH$NAME: 2-Benzyl-4-chlorophenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H11ClO CH$EXACT_MASS: 218.04984 CH$SMILES: Oc1ccc(Cl)cc1Cc1ccccc1 CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: KEGG D03564 CH$LINK: PUBCHEM CID:8425 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8118
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.258 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9277 MS$FOCUSED_ION: PRECURSOR_M/Z 217.0426 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 2.3.1
PK$SPLASH: splash10-014i-0090000000-d5168e2a93f6e5eb7d6f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 152.0634 C12H8- 1 152.0631 1.54 153.0709 C12H9- 1 153.071 -0.69 180.058 C13H8O- 1 180.0581 -0.41 181.066 C13H9O- 1 181.0659 0.58 217.0426 C13H10ClO- 1 217.0426 -0.03 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 152.0634 3125 1 153.0709 16404.6 5 180.058 14839.9 5 181.066 21322 7 217.0426 2766778.2 999 //