ACCESSION: MSBNK-Eawag_Additional_Specs-ET290107
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0ug4-9300000000-317126752d171d8452ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.39
51.0229 C4H3+ 1 51.0229 0.27
53.002 C3HO+ 1 53.0022 -2.75
53.0386 C4H5+ 1 53.0386 -0.09
55.0178 C3H3O+ 1 55.0178 -0.08
55.0542 C4H7+ 1 55.0542 0.26
57.0698 C4H9+ 1 57.0699 -2.11
65.0386 C5H5+ 1 65.0386 -0.08
67.0542 C5H7+ 1 67.0542 -0.6
70.065 C4H8N+ 1 70.0651 -1.76
72.0807 C4H10N+ 1 72.0808 -0.83
74.0151 C6H2+ 1 74.0151 -0.46
75.0229 C6H3+ 1 75.0229 0.14
77.0385 C6H5+ 1 77.0386 -1.43
79.0543 C6H7+ 1 79.0542 0.39
81.0333 C5H5O+ 1 81.0335 -1.79
81.0701 C6H9+ 1 81.0699 2.53
84.9838 C4H2Cl+ 1 84.984 -1.9
86.9996 C4H4Cl+ 1 86.9996 -0.48
89.0386 C7H5+ 1 89.0386 0.28
91.0542 C7H7+ 1 91.0542 0.12
93.07 C7H9+ 1 93.0699 0.99
94.0414 C6H6O+ 2 94.0413 0.46
95.0492 C6H7O+ 2 95.0491 0.25
103.0542 C8H7+ 1 103.0542 0.12
105.0448 C6H5N2+ 1 105.0447 0.74
110.9996 C6H4Cl+ 1 110.9996 0
128.0621 C10H8+ 1 128.0621 0.64
129.0104 C6H6ClO+ 1 129.0102 1.73
139.0056 C9HNO+ 1 139.0053 2.39
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.015 8246 95
51.0229 30304.7 349
53.002 8488 97
53.0386 39091.2 450
55.0178 1575.3 18
55.0542 13548.4 156
57.0698 8289.1 95
65.0386 21272.3 245
67.0542 9439 108
70.065 3981.7 45
72.0807 2950.7 34
74.0151 3400 39
75.0229 61735.1 711
77.0385 28636.9 330
79.0543 6587.3 75
81.0333 3072.3 35
81.0701 2385.5 27
84.9838 4015.2 46
86.9996 6522.4 75
89.0386 2324 26
91.0542 66508 766
93.07 7745.5 89
94.0414 3012.2 34
95.0492 86644.8 999
103.0542 33144.3 382
105.0448 48355.4 557
110.9996 11340.7 130
128.0621 3028.4 34
129.0104 20088.7 231
139.0056 53804.3 620
//
