ACCESSION: MSBNK-Antwerp_Univ-AN119409
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1495
AC$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 122991.94
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$SPLASH: splash10-0a4i-9000000000-16cd93a00e82d1be6bd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.039 C4H5+ 1 53.0386 7.11
  55.0546 C4H7+ 1 55.0542 7.68
  57.0705 C4H9+ 1 57.0699 10.68
  59.049 C3H7O+ 1 59.0491 -1.65
  69.0702 C5H9+ 1 69.0699 4.55
  71.0495 C4H7O+ 1 71.0491 4.94
  73.0649 C4H9O+ 1 73.0648 0.86
  79.0533 C6H7+ 1 79.0542 -12.35
  80.9739 H2O3P+ 1 80.9736 3.52
  81.0699 C6H9+ 1 81.0699 0.23
  83.0851 C6H11+ 1 83.0855 -5.54
  98.9842 H4O4P+ 1 98.9842 0.49
  124.9993 C2H6O4P+ 2 124.9998 -4.24
  143.0105 C2H8O5P+ 2 143.0104 0.67
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.039 587.4 14
  55.0546 40115.4 999
  57.0705 33181.5 826
  59.049 2402.9 59
  69.0702 1101.5 27
  71.0495 2046 50
  73.0649 2673.7 66
  79.0533 268.4 6
  80.9739 2163.4 53
  81.0699 529.7 13
  83.0851 1151 28
  98.9842 24643 613
  124.9993 5672.4 141
  143.0105 209.1 5
//