ACCESSION: MSBNK-Antwerp_Univ-AN119604
RECORD_TITLE: Bis(2-butoxyethyl) hydrogen phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.08.11
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 1196
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bis(2-butoxyethyl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇O₆P
CH$EXACT_MASS: 298.1545
CH$SMILES: CCCCOCCOP(=O)(O)OCCOCCCC
CH$IUPAC: InChI=1S/C12H27O6P/c1-3-5-7-15-9-11-17-19(13,14)18-12-10-16-8-6-4-2/h3-12H2,1-2H3,(H,13,14)
CH$LINK: CAS 14260-97-0
CH$LINK: PUBCHEM CID:84299
CH$LINK: INCHIKEY NNXWIPHZHATIFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 76047
CH$LINK: COMPTOX DTXSID3065740

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1386
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.150 min

MS$FOCUSED_ION: BASE_PEAK 321.1442
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1618
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10588.23
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$SPLASH: splash10-0a4i-9000000000-75db5867b1eee3b90a19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 2.04
  57.0699 C4H9+ 1 57.0699 -0.1
  83.0869 C6H11+ 1 83.0855 17.06
  98.9838 H4O4P+ 1 98.9842 -3.76
  124.9971 C2H6O4P+ 1 124.9998 -22.15
  143.011 C2H8O5P+ 2 143.0104 4.07
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  55.0543 2598.5 583
  57.0699 4446.1 999
  83.0869 287.5 64
  98.9838 601.3 135
  124.9971 305.2 68
  143.011 317.1 71
//