MassBank Record: MSBNK-Athens_Univ-AU246806
ACCESSION: MSBNK-Athens_Univ-AU246806
RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-QTOF; MS2; CE: Ramp 20.4-30.6 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2468
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: 266.1646960
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
CH$LINK: COMPTOX
DTXSID8040698
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.4-30.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.539 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 267.172
MS$FOCUSED_ION: PRECURSOR_M/Z 267.172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-052b-9300000000-b7ef0cbef4333af4dddd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0694 C4H9+ 1 57.0699 -9.1
59.0487 C3H7O+ 1 59.0491 -7.12
98.9848 H4O4P+ 1 98.9842 6.25
116.9952 C7HO2+ 1 116.9971 -15.99
140.01 C6H4O4+ 1 140.0104 -2.7
155.0453 C4H12O4P+ 2 155.0468 -9.21
157.0251 C10H5O2+ 1 157.0284 -20.98
159.0439 C10H7O2+ 1 159.0441 -0.96
211.1065 C8H20O4P+ 1 211.1094 -13.63
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
57.0694 4584 376
59.0487 400 32
98.9848 12172 999
116.9952 3084 253
140.01 1740 142
155.0453 2084 171
157.0251 388 31
159.0439 324 26
211.1065 404 33
//