ACCESSION: MSBNK-UFZ-WANA016713D9F1PH
RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tris(2-chloroethyl)phosphate
CH$NAME: tris(2-chloroethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₂Cl₃O₄P
CH$EXACT_MASS: 283.953878534
CH$SMILES: ClCCOP(=O)(OCCCl)OCCCl
CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
CH$LINK: CAS 115-96-8
CH$LINK: CHEBI 35037
CH$LINK: KEGG C14445
CH$LINK: PUBCHEM CID:8295
CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7994
CH$LINK: COMPTOX DTXSID5021411

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.906 min

MS$FOCUSED_ION: BASE_PEAK 284.9624
MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11345387
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 3.11.2

PK$SPLASH: splash10-03dj-9200000000-2f9c23d3696687adbe54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9994 CH4OP+ 2 62.9994 -0.38
  98.9842 H4O4P+ 2 98.9842 0.05
  124.9998 C2H6O4P+ 2 124.9998 -0.13
  160.9765 C2H7ClO4P+ 2 160.9765 0.27
  222.9685 C4H10Cl2O4P+ 2 222.9688 -1.32
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  62.9994 217219.7 999
  98.9842 193130.1 888
  124.9998 59611.5 274
  160.9765 58196.2 267
  222.9685 5623.1 25
//