MassBank Record: MSBNK-Eawag-EQ358903
ACCESSION: MSBNK-Eawag-EQ358903
RECORD_TITLE: Tributylphosphine oxide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-014i-0090000000-ebdda7fae10c09dd184a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0226 C2H7OP+ 1 78.0229 -4.14
92.0384 C3H9OP+ 1 92.0386 -1.77
106.0541 C4H11OP+ 1 106.0542 -1.07
120.07 C5H13OP+ 1 120.0699 1.39
161.1089 C8H18OP+ 1 161.109 -0.18
163.1246 C8H20OP+ 1 163.1246 -0.3
175.1247 C9H20OP+ 1 175.1246 0.47
191.1557 C10H24OP+ 1 191.1559 -1.3
219.1872 C12H28OP+ 1 219.1872 -0.04
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
78.0226 15673557 6
92.0384 13727098 5
106.0541 2928433.2 1
120.07 2935280.5 1
161.1089 6229477 2
163.1246 22929700 8
175.1247 2610748.5 1
191.1557 8780910 3
219.1872 2598127872 999
//
system version 2.2.6-SNAPSHOT