ACCESSION: MSBNK-Eawag-EQ358907
RECORD_TITLE: Tributylphosphine oxide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-03fr-9000000000-56a8acbd43de3260bb0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.9995 H4OP+ 1 50.9994 1.22
53.0022 C3HO+ 1 53.0022 0.92
53.0386 C4H5+ 1 53.0386 -0.5
53.9974 C2NO+ 1 53.9974 0
55.0543 C4H7+ 1 55.0542 0.42
56.9889 C2H2P+ 1 56.9889 0.47
57.0699 C4H9+ 1 57.0699 0.58
59.0045 C2H4P+ 1 59.0045 0.45
61.0202 C2H6P+ 1 61.0202 0.44
62.9995 CH4OP+ 1 62.9994 0.35
64.0073 CH5OP+ 1 64.0073 0.27
64.9787 H2O2P+ 1 64.9787 0.12
65.0151 CH6OP+ 1 65.0151 0.19
67.9892 C3O2+ 1 67.9893 -0.45
73.0202 C3H6P+ 1 73.0202 0.23
74.9994 C2H4OP+ 1 74.9994 -0.24
75.0359 C3H8P+ 1 75.0358 1.29
77.0151 C2H6OP+ 1 77.0151 -0.36
78.0229 C2H7OP+ 1 78.0229 -0.04
78.9943 CH4O2P+ 1 78.9943 -0.54
79.0307 C2H8OP+ 1 79.0307 -0.1
81.01 CH6O2P+ 1 81.01 0.22
85.0202 C4H6P+ 1 85.0202 0.08
87.0359 C4H8P+ 1 87.0358 1.11
89.0514 C4H10P+ 1 89.0515 -0.37
90.0229 C3H7OP+ 1 90.0229 -0.14
91.0308 C3H8OP+ 1 91.0307 0.68
92.0386 C3H9OP+ 1 92.0386 0.4
93.0101 C2H6O2P+ 1 93.01 0.62
95.0257 C2H8O2P+ 1 95.0256 0.39
105.0464 C4H10OP+ 1 105.0464 0.3
107.062 C4H12OP+ 1 107.062 0.2
109.0413 C3H10O2P+ 1 109.0413 0.25
117.0461 C5H10OP+ 1 117.0464 -2.72
119.062 C5H12OP+ 1 119.062 -0.15
133.0777 C6H14OP+ 1 133.0777 0.16
147.0933 C7H16OP+ 1 147.0933 0.15
161.109 C8H18OP+ 1 161.109 0.38
163.1245 C8H20OP+ 1 163.1246 -0.48
175.1247 C9H20OP+ 1 175.1246 0.47
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
50.9995 1125040.6 3
53.0022 5560723.5 14
53.0386 500115 1
53.9974 1429780.2 3
55.0543 11160228 29
56.9889 11856145 31
57.0699 14205192 38
59.0045 12993725 34
61.0202 19388060 52
62.9995 372337280 999
64.0073 56309768 151
64.9787 1721133.9 4
65.0151 1897929.2 5
67.9892 1759194.9 4
73.0202 4480239.5 12
74.9994 1327135.9 3
75.0359 1095929.9 2
77.0151 87922984 235
78.0229 220638416 591
78.9943 7001821.5 18
79.0307 1884809 5
81.01 2691156.2 7
85.0202 1003348.4 2
87.0359 2425465.2 6
89.0514 1234943.8 3
90.0229 400719 1
91.0308 16258659 43
92.0386 99705928 267
93.0101 27881526 74
95.0257 119075704 319
105.0464 16224544 43
107.062 3143733.5 8
109.0413 2003409 5
117.0461 874710.6 2
119.062 3213495 8
133.0777 13452920 36
147.0933 9540376 25
161.109 2719800 7
163.1245 1393111.8 3
175.1247 2401381.2 6
//
