ACCESSION: MSBNK-Eawag_Additional_Specs-ET290204
RECORD_TITLE: BEZ-M; 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 2902

CH$NAME: BEZ-M
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₂ClNO₄
CH$EXACT_MASS: 375.1237
CH$SMILES: CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
CH$IUPAC: InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
CH$LINK: INCHIKEY KDYYGGKDZBRIIX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27524758
CH$LINK: PUBCHEM CID:125389450

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 22.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 292.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 376.131
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$SPLASH: splash10-0079-4900000000-817f39159ee3e5efb904
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.27
  55.0178 C3H3O+ 1 55.0178 -0.57
  55.0541 C4H7+ 1 55.0542 -2.24
  57.0699 C4H9+ 1 57.0699 -0.17
  59.0491 C3H7O+ 1 59.0491 -1.36
  67.0541 C5H7+ 1 67.0542 -1.85
  69.0335 C4H5O+ 1 69.0335 -0.23
  69.0699 C5H9+ 1 69.0699 0.43
  71.0493 C4H7O+ 2 71.0491 1.86
  71.0855 C5H11+ 1 71.0855 -0.4
  73.0648 C4H9O+ 1 73.0648 0.1
  77.0386 C6H5+ 1 77.0386 -0.24
  78.009 C3N3+ 1 78.0087 4.81
  79.0542 C6H7+ 1 79.0542 0.1
  81.0697 C6H9+ 1 81.0699 -2.55
  85.1011 C6H13+ 1 85.1012 -1.24
  86.9997 C4H4Cl+ 1 86.9996 0.84
  91.0542 C7H7+ 1 91.0542 0.12
  93.0699 C7H9+ 1 93.0699 -0.24
  95.0491 C6H7O+ 1 95.0491 -0.71
  95.0856 C7H11+ 1 95.0855 0.72
  101.0599 C5H9O2+ 2 101.0597 1.68
  103.0542 C8H7+ 1 103.0542 -0.32
  105.045 C6H5N2+ 1 105.0447 2.2
  105.0699 C8H9+ 1 105.0699 0.62
  107.0855 C8H11+ 1 107.0855 -0.34
  109.1009 C8H13+ 1 109.1012 -2.39
  113.0598 C6H9O2+ 2 113.0597 0.78
  119.0855 C9H11+ 1 119.0855 -0.05
  121.0648 C8H9O+ 2 121.0648 0.2
  123.0435 C7H7O2+ 1 123.0441 -4.51
  125.0707 C6H9N2O+ 1 125.0709 -1.67
  129.0102 C6H6ClO+ 1 129.0102 0.55
  133.1014 C10H13+ 1 133.1012 1.56
  138.9947 C7H4ClO+ 1 138.9945 0.99
  139.0056 C9HNO+ 1 139.0053 2.61
  141.0551 C4H12ClNO2+ 2 141.0551 -0.38
  149.06 C6H12ClNO+ 2 149.0602 -1.63
  161.0965 C8H16ClN+ 2 161.0966 -0.28
  189.1275 C13H17O+ 2 189.1274 0.63
  193.0997 C9H18ClO2+ 1 193.099 3.7
  204.1146 C13H16O2+ 2 204.1145 0.45
  218.1306 C11H21ClNO+ 2 218.1306 -0.07
  222.1255 C10H21ClNO2+ 2 222.1255 -0.11
  236.1413 C11H23ClNO2+ 2 236.1412 0.33
  247.0191 C16H6ClN+ 1 247.0183 3.32
  260.1422 C13H23ClNO2+ 2 260.1412 4.08
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0386 2126.6 5
  55.0178 29549.6 72
  55.0541 3486.6 8
  57.0699 58457 143
  59.0491 4083.4 10
  67.0541 9325.7 22
  69.0335 14141.6 34
  69.0699 3340.6 8
  71.0493 2041.3 5
  71.0855 2720.4 6
  73.0648 113706.2 278
  77.0386 1956.2 4
  78.009 10135.9 24
  79.0542 2092.2 5
  81.0697 7988.6 19
  85.1011 2751.5 6
  86.9997 3144.7 7
  91.0542 35200.8 86
  93.0699 62387.7 152
  95.0491 12874.1 31
  95.0856 3197.4 7
  101.0599 17483.4 42
  103.0542 32974.3 80
  105.045 3960.9 9
  105.0699 3885.6 9
  107.0855 3304.5 8
  109.1009 3118.8 7
  113.0598 4608.8 11
  119.0855 4044 9
  121.0648 270213.5 662
  123.0435 2224.9 5
  125.0707 2682.4 6
  129.0102 11200 27
  133.1014 2777.6 6
  138.9947 407462.4 999
  139.0056 44669.3 109
  141.0551 3095.7 7
  149.06 3685.2 9
  161.0965 8249.6 20
  189.1275 2472.3 6
  193.0997 1792.9 4
  204.1146 26392.3 64
  218.1306 4363.8 10
  222.1255 50245.2 123
  236.1413 3878.6 9
  247.0191 2272.6 5
  260.1422 2116.1 5
//