MassBank Record: ET290109



 BEZ-da; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET290109
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2901

CH$NAME: BEZ-da CH$NAME: 41859-57-8 CH$NAME: 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H14ClNO2 CH$EXACT_MASS: 275.0713 CH$SMILES: OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1 CH$IUPAC: InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19) CH$LINK: CAS 41859-57-8 CH$LINK: PUBCHEM CID:198234 CH$LINK: INCHIKEY ZTLWJYCDAXUIBK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 171576
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.870 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.2847 MS$FOCUSED_ION: PRECURSOR_M/Z 276.0786 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 1.99.11
PK$SPLASH: splash10-0ufr-9000000000-07f4e528c73e7473f461 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.52 51.0229 C4H3+ 1 51.0229 0.12 53.0021 C3HO+ 1 53.0022 -0.8 53.0384 C4H5+ 1 53.0386 -2.9 53.9973 C2NO+ 1 53.9974 -3.4 63.0228 C5H3+ 1 63.0229 -1.94 65.0386 C5H5+ 1 65.0386 -0.08 74.0151 C6H2+ 1 74.0151 0.26 75.0229 C6H3+ 1 75.0229 -0.17 76.0305 C6H4+ 1 76.0308 -3.51 77.0385 C6H5+ 1 77.0386 -0.44 78.0461 C6H6+ 1 78.0464 -4.29 79.0541 C6H7+ 1 79.0542 -1.15 84.9837 C4H2Cl+ 1 84.984 -2.44 89.0384 C7H5+ 1 89.0386 -1.94 91.0542 C7H7+ 1 91.0542 0.2 95.0491 C6H7O+ 1 95.0491 -0.71 102.0464 C8H6+ 1 102.0464 -0.21 105.0448 C6H5N2+ 1 105.0447 0.45 115.0541 C9H7+ 1 115.0542 -1.52 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 50.0151 28687.9 391 51.0229 73271.4 999 53.0021 5699.9 77 53.0384 11139.5 151 53.9973 1626.3 22 63.0228 2201.3 30 65.0386 26330.6 358 74.0151 38477.7 524 75.0229 64477.9 879 76.0305 2387.1 32 77.0385 22017.1 300 78.0461 1879.9 25 79.0541 1773.5 24 84.9837 6855.9 93 89.0384 2524 34 91.0542 18988.6 258 95.0491 28062.6 382 102.0464 1560 21 105.0448 17550.9 239 115.0541 2760.4 37 //