ACCESSION: MSBNK-Antwerp_Univ-AN119420
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1472
AC$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 437.2275
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10465.5
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$SPLASH: splash10-0a4i-0910000000-dfb97d72ab79b7750ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0547 C4H7+ 1 55.0542 8.87
  120.9673 H3NaO4P+ 2 120.9661 9.62
  139.0726 C6H12NaO2+ 3 139.073 -2.6
  141.0906 C8H13O2+ 3 141.091 -3.19
  146.9815 C2H5NaO4P+ 3 146.9818 -1.72
  157.0831 C6H14NaO3+ 3 157.0835 -2.53
  164.9907 C2H7NaO5P+ 4 164.9923 -9.62
  209.0576 C7H14O5P+ 4 209.0573 1.04
  221.0561 C13H10NaO2+ 5 221.0573 -5.31
  237.0484 C6H15NaO6P+ 5 237.0498 -5.98
  337.1385 C12H27NaO7P+ 2 337.1387 -0.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0547 528.3 101
  120.9673 768.5 147
  139.0726 364.2 69
  141.0906 281.9 54
  146.9815 724.7 139
  157.0831 5205.8 999
  164.9907 380.2 72
  209.0576 233.8 44
  221.0561 215.8 41
  237.0484 470.2 90
  337.1385 275 52
//