ACCESSION: MSBNK-Eawag_Additional_Specs-ET290201
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-004i-0159000000-2e82640fa40e00b00a69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0645 C4H9O+ 1 73.0648 -4.07
  101.0597 C5H9O2+ 1 101.0597 -0.51
  113.0597 C6H9O2+ 2 113.0597 -0.03
  121.0645 C8H9O+ 1 121.0648 -2.44
  138.9941 C7H4ClO+ 1 138.9945 -3.07
  141.0546 C7H9O3+ 2 141.0546 -0.5
  149.0598 C9H9O2+ 2 149.0597 0.31
  185.0821 C6H16ClNO3+ 1 185.0813 4.18
  197.1168 C11H17O3+ 2 197.1172 -2.09
  221.1173 C13H17O3+ 2 221.1172 0.35
  227.9991 C19+ 1 227.9995 -1.37
  276.0786 C15H15ClNO2+ 2 276.0786 -0.02
  316.11 C18H19ClNO2+ 1 316.1099 0.26
  326.0945 C19H17ClNO2+ 1 326.0942 0.88
  341.1422 C20H22ClN2O+ 1 341.1415 2.14
  376.1312 C20H23ClNO4+ 1 376.131 0.62
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0645 2946.2 5
  101.0597 13507.4 24
  113.0597 59383.9 106
  121.0645 13889.5 24
  138.9941 18442.9 32
  141.0546 4211.7 7
  149.0598 8149.5 14
  185.0821 1829 3
  197.1168 2923.1 5
  221.1173 17607.2 31
  227.9991 2071.3 3
  276.0786 437573.6 782
  316.11 157142.8 281
  326.0945 3658 6
  341.1422 9255.5 16
  376.1312 558387.2 999
//