ACCESSION: MSBNK-Antwerp_Univ-AN119412
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1419
AC$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 103966.54
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$SPLASH: splash10-0a4i-9000000000-1222ff2c65cef926ae0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.039 C4H5+ 1 53.0386 7.63
  55.0547 C4H7+ 1 55.0542 8.4
  57.0704 C4H9+ 1 57.0699 9.54
  59.0497 C3H7O+ 1 59.0491 10.29
  69.0712 C5H9+ 1 69.0699 18.64
  71.0494 C4H7O+ 1 71.0491 3.35
  73.0649 C4H9O+ 1 73.0648 0.84
  80.9738 H2O3P+ 1 80.9736 2.99
  81.0699 C6H9+ 1 81.0699 -0.11
  98.9843 H4O4P+ 1 98.9842 1.54
  124.9995 C2H6O4P+ 2 124.9998 -2.77
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.039 1132 29
  55.0547 38646 999
  57.0704 22669 585
  59.0497 2104.8 54
  69.0712 1162.3 30
  71.0494 1606.6 41
  73.0649 1700.4 43
  80.9738 2719.2 70
  81.0699 783.1 20
  98.9843 22819.1 589
  124.9995 4147.4 107
//