ACCESSION: MSBNK-LCSB-LU061004
RECORD_TITLE: Tris(2-butoxyethyl) phosphate; LC-ESI-QFT; MS2; CE: 60; 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 10080
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10079
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 35318392.0625
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$SPLASH: splash10-0a4i-9000000000-c8fe279241c66ad0d2d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.95
  53.0386 C4H5+ 1 53.0386 0.58
  55.0543 C4H7+ 1 55.0542 0.72
  57.0699 C4H9+ 1 57.0699 0.61
  59.0492 C3H7O+ 1 59.0491 0.72
  61.0202 C2H6P+ 1 61.0202 0.71
  62.028 C2H7P+ 1 62.028 0.12
  62.9995 CH4OP+ 1 62.9994 0.72
  68.997 C3HO2+ 1 68.9971 -2.19
  71.0855 C5H11+ 1 71.0855 -0.26
  75.0358 C3H8P+ 1 75.0358 -0.21
  76.0437 C3H9P+ 1 76.0436 0.28
  83.0856 C6H11+ 1 83.0855 0.3
  89.0516 C4H10P+ 1 89.0515 1.08
  89.0597 C4H9O2+ 1 89.0597 -0.4
  90.0594 C4H11P+ 1 90.0593 1.01
  91.0309 C3H8OP+ 1 91.0307 2.28
  91.0671 C4H12P+ 1 91.0671 -0.49
  98.9842 H4O4P+ 1 98.9842 0.53
  101.0961 C6H13O+ 1 101.0961 -0.04
  103.0672 C5H12P+ 1 103.0671 0.51
  104.075 C5H13P+ 1 104.0749 0.24
  108.0335 C3H9O2P+ 1 108.0335 0.68
  116.9947 H6O5P+ 1 116.9947 -0.28
  117.0828 C6H14P+ 1 117.0828 0.64
  118.0906 C6H15P+ 1 118.0906 -0.05
  119.0621 C5H12OP+ 1 119.062 0.57
  124.9999 C2H6O4P+ 1 124.9998 0.33
  131.0104 CH8O5P+ 1 131.0104 0.41
  131.0986 C7H16P+ 1 131.0984 1.7
  133.0777 C6H14OP+ 1 133.0777 0.06
  143.0106 C2H8O5P+ 1 143.0104 1.55
  145.1141 C8H18P+ 1 145.1141 0.31
  147.1298 C8H20P+ 1 147.1297 0.86
  159.1299 C9H20P+ 1 159.1297 1.41
  173.1454 C10H22P+ 1 173.1454 0.29
  182.9903 C7H3O6+ 1 182.9924 -11.41
  187.1613 C11H24P+ 1 187.161 1.31
  201.0009 C7H5O7+ 1 201.003 -10.12
  201.1768 C12H26P+ 1 201.1767 0.92
  203.1926 C12H28P+ 1 203.1923 1.34
  215.1923 C13H28P+ 1 215.1923 0.08
  229.208 C14H30P+ 1 229.208 0.1
  243.2235 C15H32P+ 1 243.2236 -0.46
  257.2395 C16H34P+ 1 257.2393 1.04
  271.255 C17H36P+ 1 271.2549 0.47
  285.2712 C18H38P+ 1 285.2706 2.18
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0022 95092.1 33
  53.0386 25883.4 9
  55.0543 1034824.5 367
  57.0699 2812489.5 999
  59.0492 141902.6 50
  61.0202 13565.1 4
  62.028 60205 21
  62.9995 6395.9 2
  68.997 3121.6 1
  71.0855 2948.3 1
  75.0358 7615.7 2
  76.0437 165608.9 58
  83.0856 81629.7 28
  89.0516 10552.4 3
  89.0597 5093.7 1
  90.0594 68053.9 24
  91.0309 5753.4 2
  91.0671 4258.8 1
  98.9842 887874.3 315
  101.0961 30321.9 10
  103.0672 8826.4 3
  104.075 7177 2
  108.0335 12658.7 4
  116.9947 14399.4 5
  117.0828 8783.8 3
  118.0906 4965.2 1
  119.0621 34948.1 12
  124.9999 115308.9 40
  131.0104 14521.1 5
  131.0986 26675.1 9
  133.0777 35410.2 12
  143.0106 13804.3 4
  145.1141 24432.6 8
  147.1298 7997.6 2
  159.1299 12302.8 4
  173.1454 41633.8 14
  182.9903 6448.3 2
  187.1613 28689.6 10
  201.0009 7255.2 2
  201.1768 15088.1 5
  203.1926 26726.7 9
  215.1923 32655.6 11
  229.208 60047.3 21
  243.2235 10347.4 3
  257.2395 17059.5 6
  271.255 18005 6
  285.2712 16811.7 5
//