ACCESSION: MSBNK-Eawag_Additional_Specs-ET290104
RECORD_TITLE: BEZ-da; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0079-6900000000-90585b972c7865aa5d39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.35
  53.0384 C4H5+ 1 53.0386 -4.05
  55.0542 C4H7+ 1 55.0542 -1.34
  57.0699 C4H9+ 1 57.0699 0.23
  58.0652 C3H8N+ 1 58.0651 0.88
  59.0491 C3H7O+ 1 59.0491 -1.43
  62.0598 C2H8NO+ 1 62.06 -3.8
  67.0541 C5H7+ 1 67.0542 -1.63
  69.0698 C5H9+ 1 69.0699 -1.23
  70.0652 C4H8N+ 1 70.0651 0.96
  71.062 C2H12Cl+ 1 71.0622 -3.32
  71.0855 C5H11+ 1 71.0855 -0.19
  72.0808 C4H10N+ 1 72.0808 0.66
  74.0598 C3H8NO+ 1 74.06 -3.36
  77.0386 C6H5+ 1 77.0386 -0.34
  79.0541 C6H7+ 1 79.0542 -1.73
  81.0699 C6H9+ 1 81.0699 0.46
  83.0493 C5H7O+ 2 83.0491 1.68
  83.0854 C6H11+ 1 83.0855 -1.82
  86.9996 C4H4Cl+ 1 86.9996 0.31
  88.0757 C4H10NO+ 1 88.0757 0.01
  91.0543 C7H7+ 1 91.0542 0.79
  93.0699 C7H9+ 1 93.0699 0.74
  95.0491 C6H7O+ 1 95.0491 -0.23
  95.0855 C7H11+ 1 95.0855 -0.24
  97.0646 C6H9O+ 1 97.0648 -1.8
  99.0436 C5H7O2+ 1 99.0441 -4.38
  102.0912 C5H12NO+ 1 102.0913 -1.57
  103.0542 C8H7+ 1 103.0542 -0.32
  105.0446 C6H5N2+ 1 105.0447 -1
  105.07 C8H9+ 1 105.0699 1.27
  106.0863 C4H12NO2+ 1 106.0863 0.2
  109.1016 C8H13+ 1 109.1012 3.69
  111.0441 C3H10ClNO+ 2 111.0445 -4.28
  111.0803 C7H11O+ 1 111.0804 -0.93
  121.0648 C8H9O+ 2 121.0648 0.46
  125.0962 C8H13O+ 1 125.0961 0.85
  129.0102 C6H6ClO+ 1 129.0102 0.55
  131.0859 C10H11+ 1 131.0855 3.04
  135.1008 C4H13N3O2+ 1 135.1002 4.51
  137.0965 C9H13O+ 1 137.0961 3.25
  138.9947 C7H4ClO+ 1 138.9945 1.65
  139.0057 C9HNO+ 1 139.0053 2.83
  153.0908 C9H13O2+ 1 153.091 -1.56
  155.1062 C9H15O2+ 1 155.1067 -3.25
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0023 1711.3 7
  53.0384 2570.3 11
  55.0542 9891.3 42
  57.0699 49445.6 213
  58.0652 2902.1 12
  59.0491 3497.3 15
  62.0598 7899.4 34
  67.0541 10447.1 45
  69.0698 9869.9 42
  70.0652 50643.5 218
  71.062 1933.2 8
  71.0855 13627.2 58
  72.0808 24244 104
  74.0598 2400.4 10
  77.0386 2943.5 12
  79.0541 2343.6 10
  81.0699 10957.2 47
  83.0493 1743.9 7
  83.0854 3372.2 14
  86.9996 2843.4 12
  88.0757 49959.3 215
  91.0543 40470.6 174
  93.0699 78553.8 338
  95.0491 17805.1 76
  95.0855 10341.4 44
  97.0646 1651.8 7
  99.0436 1920 8
  102.0912 13861.4 59
  103.0542 54450.7 234
  105.0446 3995.8 17
  105.07 2170.3 9
  106.0863 10255.2 44
  109.1016 6757.3 29
  111.0441 2868 12
  111.0803 9614.4 41
  121.0648 179450.8 773
  125.0962 2163.3 9
  129.0102 10962.2 47
  131.0859 1694.8 7
  135.1008 1839.4 7
  137.0965 2871 12
  138.9947 231627.1 999
  139.0057 38668 166
  153.0908 2401.3 10
  155.1062 3626 15
//