MassBank Record: ET290108



 BEZ-da; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET290108
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) AC$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$SPLASH: splash10-0fba-9100000000-35b7001b2d1da72eef6c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.6 51.0229 C4H3+ 1 51.0229 0.12 53.0021 C3HO+ 1 53.0022 -0.95 53.0386 C4H5+ 1 53.0386 -0.24 55.0176 C3H3O+ 1 55.0178 -4.66 55.0542 C4H7+ 1 55.0542 -0.92 63.0229 C5H3+ 1 63.0229 -1.21 65.0386 C5H5+ 1 65.0386 -0.32 66.0462 C5H6+ 1 66.0464 -3.58 67.0541 C5H7+ 1 67.0542 -1.97 74.0151 C6H2+ 1 74.0151 -0.46 75.0229 C6H3+ 1 75.0229 -0.37 77.0385 C6H5+ 1 77.0386 -0.44 78.0464 C6H6+ 1 78.0464 0.6 84.984 C4H2Cl+ 1 84.984 0.52 91.0543 C7H7+ 1 91.0542 0.28 94.0412 C6H6O+ 1 94.0413 -0.76 95.0492 C6H7O+ 2 95.0491 0.57 102.0463 C8H6+ 1 102.0464 -1.25 103.054 C8H7+ 1 103.0542 -2.17 105.0448 C6H5N2+ 1 105.0447 0.67 110.9994 C6H4Cl+ 1 110.9996 -1.58 115.0543 C9H7+ 1 115.0542 0.61 129.01 C6H6ClO+ 1 129.0102 -1.23 139.0058 C9HNO+ 1 139.0053 3.82 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 50.0151 12521.9 150 51.0229 50893.5 609 53.0021 2616.7 31 53.0386 24955.5 298 55.0176 2228.9 26 55.0542 2511.9 30 63.0229 1960 23 65.0386 25025.4 299 66.0462 2401 28 67.0541 2275 27 74.0151 14330.2 171 75.0229 83388.2 999 77.0385 31263.5 374 78.0464 6689.4 80 84.984 3747.7 44 91.0543 29000.2 347 94.0412 2780.3 33 95.0492 62995.2 754 102.0463 2596.7 31 103.054 7529.3 90 105.0448 32409.3 388 110.9994 2327 27 115.0543 2457.6 29 129.01 3972.1 47 139.0058 11168.3 133 //