ACCESSION: MSBNK-Eawag_Additional_Specs-ET290102
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0079-0900000000-e09523d868e87e59b978
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 1.77
62.0601 C2H8NO+ 1 62.06 0.26
70.0652 C4H8N+ 1 70.0651 0.53
71.0857 C5H11+ 1 71.0855 2.39
74.0601 C3H8NO+ 1 74.06 1.28
81.0697 C6H9+ 1 81.0699 -1.8
88.0759 C4H10NO+ 1 88.0757 2.27
91.0538 C7H7+ 1 91.0542 -4.24
93.0698 C7H9+ 1 93.0699 -0.41
95.0858 C7H11+ 1 95.0855 2.49
102.0911 C5H12NO+ 1 102.0913 -2.69
106.0863 C4H12NO2+ 1 106.0863 0.27
113.0596 C6H9O2+ 1 113.0597 -0.97
121.0648 C8H9O+ 2 121.0648 0.33
123.1169 C9H15+ 1 123.1168 0.37
125.0958 C8H13O+ 1 125.0961 -2.57
136.0756 C8H10NO+ 1 136.0757 -0.88
138.9946 C7H4ClO+ 1 138.9945 0.44
155.1068 C9H15O2+ 1 155.1067 0.78
157.0858 C8H13O3+ 1 157.0859 -0.96
215.1071 C14H15O2+ 1 215.1067 1.87
244.0715 C12H10N3O3+ 1 244.0717 -0.75
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.07 3756.2 9
62.0601 9410.9 24
70.0652 2823 7
71.0857 2401.7 6
74.0601 2555.4 6
81.0697 1946.9 5
88.0759 2760.1 7
91.0538 2251.9 5
93.0698 7621.6 20
95.0858 2930.5 7
102.0911 2426.7 6
106.0863 6586.5 17
113.0596 1983.2 5
121.0648 246207.6 647
123.1169 11396.4 29
125.0958 1627.7 4
136.0756 2932.1 7
138.9946 379768.3 999
155.1068 17973.2 47
157.0858 2421 6
215.1071 2484.2 6
244.0715 3158.5 8
//
