MassBank Record: SM880801



 Tri-isobutylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM880801
RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8808

CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: Tris(2-methylpropyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H27O4P CH$EXACT_MASS: 266.16470 CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: PUBCHEM CID:31355 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 29088
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.077 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1716 MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 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 2.3.1
PK$SPLASH: splash10-0002-9000000000-9db29eb874c1325dd8dd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.15 80.9737 H2O3P+ 1 80.9736 0.86 98.9842 H4O4P+ 1 98.9842 0.03 116.9948 H6O5P+ 1 116.9947 0.13 131.0103 CH8O5P+ 1 131.0104 -0.29 155.0468 C4H12O4P+ 1 155.0468 -0.04 211.1094 C8H20O4P+ 1 211.1094 0.04 267.1724 C12H28O4P+ 1 267.172 1.51 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 57.0701 8165348.5 22 80.9737 774071.3 2 98.9842 362643968 999 116.9948 1483743.4 4 131.0103 1921349.5 5 155.0468 14322667 39 211.1094 5332777 14 267.1724 556600.7 1 //