ACCESSION: MSBNK-LCSB-LU061001
RECORD_TITLE: Tris(2-butoxyethyl) phosphate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 610
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10156
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10155
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₇P
CH$EXACT_MASS: 398.2433
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
CH$LINK: CAS 78-51-3
CH$LINK: CHEBI 35038
CH$LINK: KEGG C14446
CH$LINK: PUBCHEM CID:6540
CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6292

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.345 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 45551327.82812
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 2.99.2

PK$SPLASH: splash10-0002-1890000000-c1eafa61fc4a45cec64a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.04
  57.0699 C4H9+ 1 57.0699 -0.13
  59.0491 C3H7O+ 1 59.0491 -0.37
  83.0855 C6H11+ 1 83.0855 -0.35
  89.0598 C4H9O2+ 1 89.0597 0.54
  98.9839 H4O4P+ 1 98.9842 -3.02
  101.0961 C6H13O+ 1 101.0961 -0.04
  124.9998 C2H6O4P+ 1 124.9998 -0.4
  143.0104 C2H8O5P+ 1 143.0104 0.06
  145.1224 C8H17O2+ 1 145.1223 0.92
  169.0261 C4H10O5P+ 2 169.026 0.23
  199.073 C6H16O5P+ 2 199.073 0.03
  225.0886 C8H18O5P+ 2 225.0886 -0.22
  243.0991 C8H20O6P+ 2 243.0992 -0.56
  255.1351 C10H24O5P+ 2 255.1356 -1.87
  299.1618 C12H28O6P+ 1 299.1618 0.02
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0542 141426.2 16
  57.0699 514420.1 61
  59.0491 91039.4 10
  83.0855 618222.9 73
  89.0598 12385.4 1
  98.9839 55599.7 6
  101.0961 1376284.6 163
  124.9998 67355.2 8
  143.0104 226941.5 26
  145.1224 22924.5 2
  169.0261 9161.5 1
  199.073 6335534.5 753
  225.0886 246178.7 29
  243.0991 202088.4 24
  255.1351 53949.3 6
  299.1618 8397098 999
//