ACCESSION: MSBNK-Antwerp_Univ-AN119418
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1258
AC$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 76160.26
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$SPLASH: splash10-052r-0952100000-8a35834020e3983fcb63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0708 C4H9+ 1 57.0699 16.53
  59.0484 C3H7O+ 1 59.0491 -12.57
  73.0646 C4H9O+ 1 73.0648 -2.36
  120.9659 H3NaO4P+ 2 120.9661 -1.85
  132.088 CH18NaO3P+ 3 132.0886 -4.64
  139.0734 CH16O5P+ 3 139.073 2.75
  141.0881 C6H14NaO2+ 3 141.0886 -3.82
  146.9813 C2H5NaO4P+ 3 146.9818 -2.84
  157.0833 C6H14NaO3+ 3 157.0835 -1.44
  158.0862 C8H15OP+ 2 158.0855 4.1
  164.9924 C2H7NaO5P+ 4 164.9923 0.35
  203.0442 C6H13NaO4P+ 4 203.0444 -0.97
  219.0393 C6H13NaO5P+ 5 219.0393 0.1
  221.0542 C6H15NaO5P+ 6 221.0549 -3.31
  237.0489 C6H15NaO6P+ 6 237.0498 -4.07
  238.054 C15H11OP+ 3 238.0542 -0.69
  263.0676 C15H12NaO3+ 6 263.0679 -1.05
  321.144 C12H27NaO6P+ 3 321.1437 0.94
  337.1382 C12H27NaO7P+ 2 337.1387 -1.36
  338.1407 C17H22O7+ 4 338.136 13.87
  437.2264 C18H39NaO8P+ 1 437.2275 -2.36
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0708 306.5 18
  59.0484 283.3 17
  73.0646 710.8 44
  120.9659 1569.3 97
  132.088 208.2 12
  139.0734 1773.3 109
  141.0881 580.2 35
  146.9813 11002.2 681
  157.0833 16134.4 999
  158.0862 491.2 30
  164.9924 2055 127
  203.0442 504.8 31
  219.0393 3916.6 242
  221.0542 4808.2 297
  237.0489 11474 710
  238.054 625.9 38
  263.0676 361.1 22
  321.144 1008.7 62
  337.1382 8682.7 537
  338.1407 321.9 19
  437.2264 4223.5 261
//