ACCESSION: MSBNK-Eawag-EQ358904
RECORD_TITLE: Tributylphosphine oxide; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3589
CH$NAME: Tributylphosphine oxide
CH$NAME: Tri-n-butylphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H27OP
CH$EXACT_MASS: 218.17995
CH$SMILES: CCCCP(=O)(CCCC)CCCC
CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
CH$LINK: CAS
814-29-9
CH$LINK: PUBCHEM
CID:13138
CH$LINK: INCHIKEY
MNZAKDODWSQONA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12586
CH$LINK: COMPTOX
DTXSID2061149
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 219.1869
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1872
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-2290000000-84e5944f41df5d8a8ef1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 -0.12
61.0202 C2H6P+ 1 61.0202 -0.05
62.9994 CH4OP+ 1 62.9994 -0.6
64.0072 CH5OP+ 1 64.0073 -0.67
75.0358 C3H8P+ 1 75.0358 -0.31
77.015 C2H6OP+ 1 77.0151 -0.62
78.0229 C2H7OP+ 1 78.0229 -0.68
78.9944 CH4O2P+ 1 78.9943 0.35
87.0358 C4H8P+ 1 87.0358 -0.04
89.0514 C4H10P+ 1 89.0515 -0.26
91.0307 C3H8OP+ 1 91.0307 0.02
92.0385 C3H9OP+ 1 92.0386 -0.25
93.01 C2H6O2P+ 1 93.01 0.3
95.0257 C2H8O2P+ 1 95.0256 0.71
103.0671 C5H12P+ 1 103.0671 -0.23
105.0464 C4H10OP+ 1 105.0464 0.02
106.0542 C4H11OP+ 1 106.0542 -0.22
107.062 C4H12OP+ 1 107.062 -0.36
119.0621 C5H12OP+ 1 119.062 0.35
120.0698 C5H13OP+ 1 120.0699 -0.11
121.0411 C4H10O2P+ 1 121.0413 -1.51
133.0776 C6H14OP+ 1 133.0777 -0.44
134.0854 C6H15OP+ 1 134.0855 -0.92
135.0569 C5H12O2P+ 1 135.0569 -0.32
135.0933 C6H16OP+ 1 135.0933 0.01
145.1141 C8H18P+ 1 145.1141 0.11
147.0933 C7H16OP+ 1 147.0933 -0.19
149.0727 C6H14O2P+ 1 149.0726 0.72
161.109 C8H18OP+ 1 161.109 0.01
162.1166 C8H19OP+ 1 162.1168 -1.07
163.1246 C8H20OP+ 1 163.1246 -0.23
175.1247 C9H20OP+ 1 175.1246 0.3
177.1401 C9H22OP+ 1 177.1403 -1.12
191.1558 C10H24OP+ 1 191.1559 -0.46
219.1872 C12H28OP+ 1 219.1872 -0.04
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0542 5925434 3
57.0699 20654706 12
61.0202 10225362 5
62.9994 21211540 12
64.0072 9618484 5
75.0358 1787106 1
77.015 2122306.8 1
78.0229 148088720 86
78.9944 1846634.4 1
87.0358 5905749 3
89.0514 18669282 10
91.0307 5374792 3
92.0385 149522656 87
93.01 7537402 4
95.0257 2293767.2 1
103.0671 15098916 8
105.0464 12292319 7
106.0542 15219916 8
107.062 22511532 13
119.0621 2487892.5 1
120.0698 18053506 10
121.0411 2195985.2 1
133.0776 16422122 9
134.0854 4133816.2 2
135.0569 15371340 8
135.0933 3987392 2
145.1141 6796758 3
147.0933 22218542 13
149.0727 1851987.5 1
161.109 31854376 18
162.1166 2799167 1
163.1246 163127040 95
175.1247 13905734 8
177.1401 7058619.5 4
191.1558 35672520 20
219.1872 1706729472 999
//
