ACCESSION: MSBNK-Antwerp_Univ-AN119601
RECORD_TITLE: Bis(2-butoxyethyl) hydrogen phosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1183
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 321.1445
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1618
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22191.44
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$SPLASH: splash10-0002-4790000000-a2d48173a4a338377152
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0547 C4H7+ 1 55.0542 9.46
  57.0704 C4H9+ 1 57.0699 9
  59.0494 C3H7O+ 1 59.0491 3.81
  83.0854 C6H11+ 1 83.0855 -1.11
  98.9842 H4O4P+ 1 98.9842 -0.12
  101.096 C6H13O+ 1 101.0961 -0.73
  143.0091 C2H8O5P+ 1 143.0104 -9.27
  199.0723 C6H16O5P+ 1 199.073 -3.37
  243.0981 C8H20O6P+ 1 243.0992 -4.47
  299.1626 C12H28O6P+ 1 299.1618 2.62
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0547 1247.9 153
  57.0704 1635.5 201
  59.0494 247.5 30
  83.0854 1103.1 135
  98.9842 255.5 31
  101.096 962.8 118
  143.0091 506.6 62
  199.0723 5293 652
  243.0981 389.7 48
  299.1626 8102.9 999
//