ACCESSION: MSBNK-Athens_Univ-AU247806
RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.6 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 2478

CH$NAME: Di-n-butyl phosphate
CH$NAME: Dibutyl phosphate
CH$NAME: dibutyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₉O₄P
CH$EXACT_MASS: 210.1020957
CH$SMILES: CCCCOP(O)(=O)OCCCC
CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)
CH$LINK: CAS 107-66-4
CH$LINK: PUBCHEM CID:7881
CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7593
CH$LINK: COMPTOX DTXSID3040728

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.4-27.6 eV
AC$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 211.1094
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$SPLASH: splash10-0002-9000000000-38a33c7ef85512f951d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.9844 H4O4P+ 1 98.9842 2.27
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
98.9844 340 999
//