ACCESSION: MSBNK-LCSB-LU061005
RECORD_TITLE: Tris(2-butoxyethyl) phosphate; LC-ESI-QFT; MS2; CE: 75; 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 10078
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10077
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 40947492.5
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-a82937b8b67f8111c1a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.1
53.0387 C4H5+ 1 53.0386 1.66
55.0543 C4H7+ 1 55.0542 1.14
57.0699 C4H9+ 1 57.0699 0.94
59.0046 C2H4P+ 1 59.0045 0.98
59.0492 C3H7O+ 1 59.0491 0.98
61.0202 C2H6P+ 1 61.0202 0.52
62.028 C2H7P+ 1 62.028 0.92
62.9995 CH4OP+ 1 62.9994 0.66
67.9894 C3O2+ 1 67.9893 1.75
68.9971 C3HO2+ 1 68.9971 0.13
75.0358 C3H8P+ 1 75.0358 0.3
76.0437 C3H9P+ 1 76.0436 0.58
83.0857 C6H11+ 1 83.0855 1.49
89.0514 C4H10P+ 1 89.0515 -0.29
90.0594 C4H11P+ 1 90.0593 1.17
91.031 C3H8OP+ 1 91.0307 2.78
98.9843 H4O4P+ 1 98.9842 0.99
103.0673 C5H12P+ 1 103.0671 1.69
104.0751 C5H13P+ 1 104.0749 1.71
108.0336 C3H9O2P+ 1 108.0335 1.66
116.9949 H6O5P+ 1 116.9947 1.67
117.0828 C6H14P+ 1 117.0828 0.44
118.0906 C6H15P+ 1 118.0906 -0.05
119.0621 C5H12OP+ 1 119.062 0.89
125 C2H6O4P+ 1 124.9998 1.25
131.0104 CH8O5P+ 1 131.0104 -0.17
131.0986 C7H16P+ 1 131.0984 1.46
133.0779 C6H14OP+ 1 133.0777 1.43
145.1143 C8H18P+ 1 145.1141 1.68
147.1296 C8H20P+ 1 147.1297 -1.11
159.13 C9H20P+ 1 159.1297 1.69
173.1456 C10H22P+ 1 173.1454 1.08
182.9907 C7H3O6+ 1 182.9924 -9.16
187.1613 C11H24P+ 1 187.161 1.47
201.0011 C7H5O7+ 1 201.003 -9.21
201.177 C12H26P+ 1 201.1767 1.75
203.1927 C12H28P+ 1 203.1923 1.94
215.1926 C13H28P+ 1 215.1923 1.28
229.2082 C14H30P+ 1 229.208 1.16
243.2238 C15H32P+ 1 243.2236 0.79
257.2395 C16H34P+ 1 257.2393 1.04
271.2553 C17H36P+ 1 271.2549 1.59
285.2711 C18H38P+ 1 285.2706 1.86
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0022 134763.3 62
53.0387 29751.9 13
55.0543 938002.5 434
57.0699 2158445 999
59.0046 8066.1 3
59.0492 104018.2 48
61.0202 62688.1 29
62.028 159079.2 73
62.9995 8279.6 3
67.9894 5191.4 2
68.9971 6239.8 2
75.0358 34660.6 16
76.0437 379944.5 175
83.0857 21761.4 10
89.0514 32650.7 15
90.0594 103904 48
91.031 13406 6
98.9843 959159.1 443
103.0673 26836.6 12
104.0751 10950.2 5
108.0336 21284.9 9
116.9949 12903.7 5
117.0828 28577.1 13
118.0906 6089.8 2
119.0621 30691.7 14
125 68977.9 31
131.0104 7808.7 3
131.0986 57025.9 26
133.0779 21171.7 9
145.1143 34020.8 15
147.1296 7341.4 3
159.13 21327.5 9
173.1456 75846 35
182.9907 9577.8 4
187.1613 49338.6 22
201.0011 8466.7 3
201.177 28940.8 13
203.1927 11622.3 5
215.1926 56782.5 26
229.2082 101042.1 46
243.2238 24346.6 11
257.2395 18291.1 8
271.2553 34372.8 15
285.2711 24076.6 11
//
