ACCESSION: MSBNK-Antwerp_Univ-AN119407
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 35eV; 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 1194
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate
CH$NAME: Bis(2-butoxyethyl) 3-hydroxyl-2-butoxyethyl phosphate
CH$NAME: bis(2-butoxyethyl) 2-(3-hydroxybutoxy)ethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₈P
CH$EXACT_MASS: 414.2383
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(C)O
CH$IUPAC: InChI=1S/C18H39O8P/c1-4-6-9-21-12-15-24-27(20,25-16-13-22-10-7-5-2)26-17-14-23-11-8-18(3)19/h18-19H,4-17H2,1-3H3
CH$LINK: PUBCHEM CID:134818028
CH$LINK: INCHIKEY ZYWDPVGRFHQPGL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77494176

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1493
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.150 min

MS$FOCUSED_ION: BASE_PEAK 415.2487
MS$FOCUSED_ION: PRECURSOR_M/Z 415.2455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 169407.1
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$SPLASH: splash10-0a4i-9000000000-3cdb0631a5e94521877d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.77
  55.0547 C4H7+ 1 55.0542 8.89
  57.0706 C4H9+ 1 57.0699 12.14
  59.0493 C3H7O+ 1 59.0491 3.47
  69.0703 C5H9+ 1 69.0699 6.58
  71.0495 C4H7O+ 1 71.0491 4.94
  73.065 C4H9O+ 1 73.0648 3.2
  79.0535 C6H7+ 1 79.0542 -9.06
  80.9734 H2O3P+ 1 80.9736 -2.53
  81.07 C6H9+ 1 81.0699 1.53
  83.0859 C6H11+ 1 83.0855 4.63
  89.0603 C4H9O2+ 1 89.0597 6.53
  98.9844 H4O4P+ 1 98.9842 2.15
  101.0959 C6H13O+ 1 101.0961 -2.06
  122.9828 C2H4O4P+ 1 122.9842 -11.17
  124.9998 C2H6O4P+ 2 124.9998 -0.54
  143.0109 C2H8O5P+ 2 143.0104 3.56
  155.0105 C3H8O5P+ 2 155.0104 1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0386 871.7 16
  55.0547 53558.3 999
  57.0706 43478.2 810
  59.0493 2570.7 47
  69.0703 1088.1 20
  71.0495 4788.8 89
  73.065 3799.4 70
  79.0535 207.3 3
  80.9734 728.6 13
  81.07 2131.2 39
  83.0859 2039.4 38
  89.0603 361.1 6
  98.9844 30804.6 574
  101.0959 379.6 7
  122.9828 395.2 7
  124.9998 10573.1 197
  143.0109 2506.2 46
  155.0105 288.9 5
//