ACCESSION: MSBNK-Eawag_Additional_Specs-ET290103
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0079-3900000000-7fa42ca50aa8b38adc2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.9
58.065 C3H8N+ 1 58.0651 -1.81
59.0491 C3H7O+ 1 59.0491 -0.65
62.0598 C2H8NO+ 1 62.06 -3.24
67.0543 C5H7+ 1 67.0542 1.1
69.0336 C4H5O+ 1 69.0335 1.98
70.0651 C4H8N+ 1 70.0651 0.2
71.049 C4H7O+ 1 71.0491 -2.44
71.0855 C5H11+ 1 71.0855 -0.19
72.0807 C4H10N+ 1 72.0808 -0.4
74.0602 C3H8NO+ 1 74.06 2.1
79.0538 C6H7+ 1 79.0542 -4.82
81.0698 C6H9+ 1 81.0699 -1.05
85.0646 C5H9O+ 1 85.0648 -1.77
85.1012 C6H13+ 1 85.1012 -0.25
88.0757 C4H10NO+ 1 88.0757 0.53
90.0809 C2H15ClO+ 1 90.0806 3.18
91.0542 C7H7+ 1 91.0542 -0.64
93.07 C7H9+ 1 93.0699 1.48
95.0492 C6H7O+ 2 95.0491 0.25
95.0854 C7H11+ 1 95.0855 -1.36
97.1012 C7H13+ 1 97.1012 -0.08
98.0965 C6H12N+ 1 98.0964 0.61
99.0446 C2H10ClNO+ 1 99.0445 0.1
102.0916 C5H12NO+ 1 102.0913 2.24
103.0541 C8H7+ 1 103.0542 -0.84
106.0864 C4H12NO2+ 1 106.0863 0.92
109.1011 C8H13+ 1 109.1012 -0.78
111.0806 C7H11O+ 2 111.0804 1
119.0859 C9H11+ 1 119.0855 2.9
121.0648 C8H9O+ 2 121.0648 0.2
123.1169 C9H15+ 1 123.1168 0.37
134.0965 C9H12N+ 1 134.0964 0.69
138.9946 C7H4ClO+ 1 138.9945 0.44
153.0907 C9H13O2+ 1 153.091 -2.16
155.1068 C9H15O2+ 1 155.1067 0.98
157.0859 C8H13O3+ 1 157.0859 0.11
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
57.0699 38046.4 116
58.065 2961.9 9
59.0491 2232 6
62.0598 10977.9 33
67.0543 2995 9
69.0336 2132.4 6
70.0651 27592 84
71.049 3031.6 9
71.0855 17741 54
72.0807 12126.8 37
74.0602 4172.4 12
79.0538 2129.8 6
81.0698 11713 36
85.0646 2302.6 7
85.1012 4234.1 13
88.0757 55334.7 170
90.0809 2636 8
91.0542 14394.1 44
93.07 28522.8 87
95.0492 3669 11
95.0854 7459.2 22
97.1012 2520.2 7
98.0965 1664.7 5
99.0446 1646.3 5
102.0916 23003.3 70
103.0541 13066.1 40
106.0864 34078.2 104
109.1011 2849 8
111.0806 4034.4 12
119.0859 1870.5 5
121.0648 280265.9 861
123.1169 3434.5 10
134.0965 2796.5 8
138.9946 325018.9 999
153.0907 3066.4 9
155.1068 13837.8 42
157.0859 2720.3 8
//
