ACCESSION: MSBNK-Eawag_Additional_Specs-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
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2901
CH$NAME: BEZ-da
CH$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$LINK: CHEMSPIDER
171576
CH$LINK: COMPTOX
DTXSID80194653
AC$INSTRUMENT: Q-Exactive + Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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
//
