ACCESSION: MSBNK-LCSB-LU061006
RECORD_TITLE: Tris(2-butoxyethyl) phosphate; LC-ESI-QFT; MS2; CE: 90; 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 10034
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10029
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 44981307.59375
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$SPLASH: splash10-0a4j-9000000000-ce0614dd6b17edc32c74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.66
  53.0386 C4H5+ 1 53.0386 0
  55.0543 C4H7+ 1 55.0542 0.65
  57.0699 C4H9+ 1 57.0699 0.34
  59.0045 C2H4P+ 1 59.0045 0.46
  59.0491 C3H7O+ 1 59.0491 -0.18
  61.0202 C2H6P+ 1 61.0202 0.21
  62.028 C2H7P+ 1 62.028 0.18
  67.9892 C3O2+ 1 67.9893 -1.17
  68.9971 C3HO2+ 1 68.9971 0.02
  75.0358 C3H8P+ 1 75.0358 0.3
  76.0436 C3H9P+ 1 76.0436 -0.02
  89.0515 C4H10P+ 1 89.0515 -0.12
  90.0593 C4H11P+ 1 90.0593 0.67
  91.0307 C3H8OP+ 1 91.0307 -0.65
  91.0671 C4H12P+ 1 91.0671 0.01
  98.9842 H4O4P+ 1 98.9842 0.38
  101.0512 C5H10P+ 1 101.0515 -2.65
  103.0671 C5H12P+ 1 103.0671 -0.16
  104.0747 C5H13P+ 1 104.0749 -2.76
  108.0335 C3H9O2P+ 1 108.0335 0.32
  116.9947 H6O5P+ 1 116.9947 0.04
  117.0828 C6H14P+ 1 117.0828 0.51
  119.0621 C5H12OP+ 1 119.062 1.02
  125 C2H6O4P+ 1 124.9998 1.31
  131.0104 CH8O5P+ 1 131.0104 -0.17
  131.0985 C7H16P+ 1 131.0984 0.65
  133.0779 C6H14OP+ 1 133.0777 1.55
  145.1141 C8H18P+ 1 145.1141 0.42
  159.13 C9H20P+ 1 159.1297 1.89
  173.1456 C10H22P+ 1 173.1454 1.26
  187.1613 C11H24P+ 1 187.161 1.55
  201.1768 C12H26P+ 1 201.1767 0.76
  215.1924 C13H28P+ 1 215.1923 0.29
  229.2082 C14H30P+ 1 229.208 0.96
  243.224 C15H32P+ 1 243.2236 1.55
  257.2397 C16H34P+ 1 257.2393 1.52
  271.2549 C17H36P+ 1 271.2549 0.02
  285.2712 C18H38P+ 1 285.2706 2.18
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0022 163479.5 136
  53.0386 31168.3 25
  55.0543 706409.9 588
  57.0699 1199959 999
  59.0045 25401.6 21
  59.0491 66106.5 55
  61.0202 143887.9 119
  62.028 229639.2 191
  67.9892 7982 6
  68.9971 6541.8 5
  75.0358 95727 79
  76.0436 420236.4 349
  89.0515 52658.6 43
  90.0593 134638.9 112
  91.0307 29583.5 24
  91.0671 8372.3 6
  98.9842 1052767.2 876
  101.0512 6399.1 5
  103.0671 33690.6 28
  104.0747 6344.2 5
  108.0335 39984.1 33
  116.9947 10610.6 8
  117.0828 44055 36
  119.0621 20292.3 16
  125 27966.6 23
  131.0104 6879.6 5
  131.0985 79755.6 66
  133.0779 9459.5 7
  145.1141 46218.7 38
  159.13 20419.4 16
  173.1456 68908.5 57
  187.1613 33288.5 27
  201.1768 20044.5 16
  215.1924 31323 26
  229.2082 75897.4 63
  243.224 13999.3 11
  257.2397 7830.4 6
  271.2549 9767.4 8
  285.2712 13112.2 10
//