ACCESSION: MSBNK-Antwerp_Univ-AN118004
RECORD_TITLE: Tris(2-butoxyethyl) phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1180
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₇P
CH$EXACT_MASS: 398.2433
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
CH$LINK: CAS 78-51-3
CH$LINK: CHEBI 35038
CH$LINK: KEGG C14446
CH$LINK: PUBCHEM CID:6540
CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6292
CH$LINK: COMPTOX DTXSID5021758

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1304
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min

MS$FOCUSED_ION: BASE_PEAK 149.0233
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13876.63
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 3.1.1

PK$SPLASH: splash10-0a4i-9200000000-1e18e21ff114f9fdefe5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0545 C4H7+ 1 55.0542 4.41
  57.0702 C4H9+ 1 57.0699 4.97
  83.0849 C6H11+ 1 83.0855 -7.08
  98.9842 H4O4P+ 1 98.9842 -0.22
  101.0956 C6H13O+ 1 101.0961 -4.82
  124.9999 C2H6O4P+ 2 124.9998 0.78
  143.0087 C2H8O5P+ 1 143.0104 -11.7
  199.0727 C6H16O5P+ 2 199.073 -1.3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0545 2276.4 737
  57.0702 3085 999
  83.0849 1478.3 478
  98.9842 378.9 122
  101.0956 633.9 205
  124.9999 365.6 118
  143.0087 659.7 213
  199.0727 646.1 209
//