ACCESSION: MSBNK-Antwerp_Univ-AN119417
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1481
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 415.2481
MS$FOCUSED_ION: PRECURSOR_M/Z 437.2275
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 145978.56
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$SPLASH: splash10-000i-0987400000-5c64c56b591b0b98f1d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.966 H3NaO4P+ 2 120.9661 -0.94
  139.0731 CH16O5P+ 3 139.073 0.62
  141.0897 CH18O5P+ 3 141.0886 7.78
  146.9812 C2H5NaO4P+ 3 146.9818 -3.9
  157.0832 C6H14NaO3+ 3 157.0835 -2.14
  158.086 C8H15OP+ 2 158.0855 3.09
  164.992 C2H7NaO5P+ 4 164.9923 -1.91
  177.0275 C4H11NaO4P+ 3 177.0287 -6.93
  203.044 C6H13NaO4P+ 3 203.0444 -1.65
  219.0393 C6H13NaO5P+ 5 219.0393 -0.13
  221.0552 C6H15NaO5P+ 5 221.0549 1.24
  222.0576 C13H12NaP+ 4 222.0569 3.24
  237.0494 C6H15NaO6P+ 6 237.0498 -2.02
  238.0538 C15H11OP+ 3 238.0542 -1.52
  257.171 C5H31NaO7P+ 5 257.17 4.14
  263.0632 C17H12OP+ 5 263.062 4.4
  293.1108 C10H23NaO6P+ 4 293.1124 -5.51
  319.1276 C12H25NaO6P+ 2 319.1281 -1.4
  321.1432 C12H27NaO6P+ 2 321.1437 -1.59
  322.1461 C17H22O6+ 4 322.1411 15.55
  337.1386 C12H27NaO7P+ 2 337.1387 -0.26
  338.1429 C12H28NaO7P+ 3 338.1465 -10.72
  393.1996 C16H35NaO7P+ 2 393.2013 -4.21
  437.2272 C18H39NaO8P+ 1 437.2275 -0.52
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  120.966 2851.7 101
  139.0731 1911.2 67
  141.0897 452 16
  146.9812 14806.9 525
  157.0832 20021.6 710
  158.086 261.3 9
  164.992 1685.4 59
  177.0275 247 8
  203.044 867.7 30
  219.0393 8284.3 293
  221.0552 9088.3 322
  222.0576 516.4 18
  237.0494 17033.1 604
  238.0538 263.5 9
  257.171 924.7 32
  263.0632 569 20
  293.1108 368.6 13
  319.1276 585.3 20
  321.1432 3701.9 131
  322.1461 516.7 18
  337.1386 28161.7 999
  338.1429 1286.4 45
  393.1996 447.7 15
  437.2272 22344.5 792
//