ACCESSION: MSBNK-Antwerp_Univ-AN119411
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1452
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 415.2486
MS$FOCUSED_ION: PRECURSOR_M/Z 415.2455
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 119576.86
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$SPLASH: splash10-0a4i-9000000000-81ef88991566c489298d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0393 C4H5+ 1 53.0386 13.55
  55.0548 C4H7+ 1 55.0542 9.75
  57.0704 C4H9+ 1 57.0699 9.18
  59.0491 C3H7O+ 1 59.0491 -1.4
  69.0695 C5H9+ 1 69.0699 -4.9
  71.0497 C4H7O+ 1 71.0491 7.54
  73.0647 C4H9O+ 1 73.0648 -0.64
  79.054 C6H7+ 1 79.0542 -2.35
  80.9735 H2O3P+ 1 80.9736 -0.76
  81.0706 C6H9+ 1 81.0699 9.36
  83.086 C6H11+ 1 83.0855 5.28
  98.9843 H4O4P+ 1 98.9842 1.68
  124.9993 C2H6O4P+ 2 124.9998 -4.48
  143.0102 C2H8O5P+ 2 143.0104 -1.64
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0393 351.4 8
  55.0548 40086.1 999
  57.0704 30319.5 755
  59.0491 1703.5 42
  69.0695 866.2 21
  71.0497 1005.1 25
  73.0647 2072.7 51
  79.054 323.4 8
  80.9735 2886.6 71
  81.0706 677.4 16
  83.086 279.6 6
  98.9843 27609.9 688
  124.9993 5129.4 127
  143.0102 262.2 6
//