ACCESSION: MSBNK-Eawag_Additional_Specs-ET290105
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-007c-9800000000-c025ab36261a647b5c75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.86
53.0021 C3HO+ 1 53.0022 -1.52
53.0386 C4H5+ 1 53.0386 0.84
55.0178 C3H3O+ 1 55.0178 0.05
55.0542 C4H7+ 1 55.0542 0.05
57.0699 C4H9+ 1 57.0699 0.23
58.065 C3H8N+ 1 58.0651 -1.68
59.049 C3H7O+ 1 59.0491 -1.56
62.0598 C2H8NO+ 1 62.06 -3.86
65.0386 C5H5+ 1 65.0386 -0.08
67.0542 C5H7+ 1 67.0542 -0.03
68.0496 C4H6N+ 1 68.0495 1.77
69.0698 C5H9+ 1 69.0699 -0.9
70.0284 C3H4NO+ 1 70.0287 -4.7
70.0651 C4H8N+ 1 70.0651 -0.78
71.0856 C5H11+ 1 71.0855 0.35
72.0808 C4H10N+ 1 72.0808 0.34
74.06 C3H8NO+ 1 74.06 -0.58
75.0228 C6H3+ 1 75.0229 -1.29
77.0384 C6H5+ 1 77.0386 -2.12
79.0543 C6H7+ 1 79.0542 0.97
81.0332 C5H5O+ 1 81.0335 -3.2
81.0698 C6H9+ 1 81.0699 -0.86
83.0491 C5H7O+ 1 83.0491 -0.34
83.0854 C6H11+ 1 83.0855 -1.09
86.9996 C4H4Cl+ 1 86.9996 0.48
88.0756 C4H10NO+ 1 88.0757 -1.46
91.0542 C7H7+ 1 91.0542 0.12
93.0699 C7H9+ 1 93.0699 0.5
95.0492 C6H7O+ 2 95.0491 0.25
95.0854 C7H11+ 1 95.0855 -1.52
102.0913 C5H12NO+ 1 102.0913 -0.6
103.0542 C8H7+ 1 103.0542 0.12
105.0448 C6H5N2+ 1 105.0447 0.31
105.0702 C8H9+ 1 105.0699 2.8
107.0856 C8H11+ 1 107.0855 1.09
111.0447 C3H10ClNO+ 1 111.0445 1.77
111.0803 C7H11O+ 1 111.0804 -1.34
119.0854 C9H11+ 1 119.0855 -0.69
121.0648 C8H9O+ 2 121.0648 -0.11
129.0101 C6H6ClO+ 1 129.0102 -0.28
131.0858 C10H11+ 1 131.0855 2.34
138.9946 C7H4ClO+ 1 138.9945 0.77
139.0059 C9HNO+ 1 139.0053 4.47
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.0229 7557.7 59
53.0021 3174.5 25
53.0386 15314.2 121
55.0178 3943 31
55.0542 12259.1 97
57.0699 41521.3 329
58.065 2917.2 23
59.049 2702.1 21
62.0598 2492.9 19
65.0386 2737.4 21
67.0542 13851.5 109
68.0496 1725.3 13
69.0698 9320.9 73
70.0284 2663 21
70.0651 38409.2 304
71.0856 3513 27
72.0808 21537.8 170
74.06 2519.3 19
75.0228 3397.1 26
77.0384 6599.4 52
79.0543 7512.4 59
81.0332 2044.6 16
81.0698 13880.3 110
83.0491 2324.6 18
83.0854 3088.6 24
86.9996 10094.2 80
88.0756 23603.5 187
91.0542 74511 590
93.0699 71264.8 565
95.0492 39648.4 314
95.0854 6604.4 52
102.0913 2820.1 22
103.0542 89156.4 706
105.0448 17886.7 141
105.0702 2142.5 16
107.0856 2737.9 21
111.0447 2256.9 17
111.0803 3242.8 25
119.0854 1839.2 14
121.0648 88535.1 702
129.0101 31089.8 246
131.0858 2097.4 16
138.9946 125980.5 999
139.0059 74935.6 594
//
