ACCESSION: MSBNK-Antwerp_Univ-AN119419
RECORD_TITLE: Bis(2-butoxyethyl) 3?-hydroxy-2-butoxyethyl phosphate ; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-768
AC$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 437.2275
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23915.81
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$SPLASH: splash10-0a4r-0931000000-74e0d1ca90a7e8541405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.9652 H3NaO4P+ 1 120.9661 -7.96
  139.0719 C6H12NaO2+ 3 139.073 -7.2
  146.9822 C2H5NaO4P+ 3 146.9818 2.99
  157.0834 C6H14NaO3+ 3 157.0835 -0.74
  158.0875 C8H15OP+ 3 158.0855 12.59
  164.9923 C2H7NaO5P+ 4 164.9923 -0.32
  219.0394 C6H13NaO5P+ 5 219.0393 0.7
  221.0533 C6H15NaO5P+ 5 221.0549 -7.36
  222.0553 C13H12NaP+ 5 222.0569 -7.1
  237.0504 C6H15NaO6P+ 5 237.0498 2.41
  337.1383 C12H27NaO7P+ 2 337.1387 -1.18
  437.2262 C18H39NaO8P+ 1 437.2275 -2.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  120.9652 879.5 110
  139.0719 491 61
  146.9822 3881.8 487
  157.0834 7957.1 999
  158.0875 506.9 63
  164.9923 585.6 73
  219.0394 1446.2 181
  221.0533 1108.7 139
  222.0553 404.8 50
  237.0504 3040.1 381
  337.1383 1659.7 208
  437.2262 302.9 38
//