ACCESSION: MSBNK-Antwerp_Univ-AN119415
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-1437
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 437.2308
MS$FOCUSED_ION: PRECURSOR_M/Z 437.2275
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 418857.75
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$SPLASH: splash10-000i-0001900000-1aed4653e355a968e646
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.9655 H3NaO4P+ 1 120.9661 -5.38
  139.0731 CH16O5P+ 3 139.073 0.67
  146.9819 C2H5NaO4P+ 3 146.9818 0.89
  157.0834 C6H14NaO3+ 3 157.0835 -0.53
  158.0869 C8H15OP+ 2 158.0855 8.96
  164.9927 C2H7NaO5P+ 4 164.9923 2.39
  203.0455 C6H13NaO4P+ 4 203.0444 5.56
  219.0394 C6H13NaO5P+ 5 219.0393 0.44
  220.041 C13H10NaP+ 3 220.0412 -0.97
  221.0549 C6H15NaO5P+ 5 221.0549 -0.25
  237.0501 C6H15NaO6P+ 5 237.0498 1.11
  247.0716 C8H17NaO5P+ 5 247.0706 4.26
  321.1444 C12H27NaO6P+ 3 321.1437 2.15
  322.1472 C12H28NaO6P+ 3 322.1516 -13.64
  337.1391 C12H27NaO7P+ 2 337.1387 1.24
  338.1413 C12H28NaO7P+ 4 338.1465 -15.22
  393.201 C16H35NaO7P+ 2 393.2013 -0.65
  437.228 C18H39NaO8P+ 1 437.2275 1.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  120.9655 1154.5 4
  139.0731 846.1 2
  146.9819 7664.9 26
  157.0834 9700.6 34
  158.0869 423.4 1
  164.9927 1192.2 4
  203.0455 802.6 2
  219.0394 8080.5 28
  220.041 583.1 2
  221.0549 6674.8 23
  237.0501 10589.5 37
  247.0716 465.4 1
  321.1444 5778.7 20
  322.1472 366.9 1
  337.1391 48643 170
  338.1413 2744.8 9
  393.201 549.6 1
  437.228 284524.4 999
//