ACCESSION: MSBNK-Eawag-EQ01141006
RECORD_TITLE: Trichlamide; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11410

CH$NAME: Trichlamide
CH$NAME: N-(1-butoxy-2,2,2-trichloroethyl)-2-hydroxybenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆Cl₃NO₃
CH$EXACT_MASS: 339.0196
CH$SMILES: CCCCOC(C(Cl)(Cl)Cl)NC(=O)C1=CC=CC=C1O
CH$IUPAC: InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)
CH$LINK: CAS 7253-26-1
CH$LINK: CHEBI 82058
CH$LINK: KEGG C18916
CH$LINK: PUBCHEM CID:115078
CH$LINK: INCHIKEY NHTFLYKPEGXOAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 102984

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.864 min

MS$FOCUSED_ION: BASE_PEAK 121.0284
MS$FOCUSED_ION: PRECURSOR_M/Z 340.0269
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 3.11.0.1

PK$SPLASH: splash10-00xr-5900000000-66e876bbc0fd1bb6cf52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.47
  93.0335 C6H5O+ 1 93.0335 -0.28
  111.0441 C6H7O2+ 2 111.0441 0.42
  121.0285 C7H5O2+ 2 121.0284 0.45
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  65.0385 1596427.6 578
  93.0335 303108.5 109
  111.0441 116084.3 42
  121.0285 2754796 999
//