ACCESSION: MSBNK-Athens_Univ-AU250002
RECORD_TITLE: Tripropyl phosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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 2500

CH$NAME: Tripropyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₁O₄P
CH$EXACT_MASS: 224.1177458
CH$SMILES: CCCOP(=O)(OCCC)OCCC
CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3
CH$LINK: CAS 513-08-6
CH$LINK: PUBCHEM CID:10546
CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10106
CH$LINK: COMPTOX DTXSID4052712

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.397 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$FOCUSED_ION: BASE_PEAK 225.1246
MS$FOCUSED_ION: PRECURSOR_M/Z 225.125
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$SPLASH: splash10-0006-0900000000-e0480cbbb2ea74c1abc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.03 C3H10O4P+ 1 141.0311 -8.08
  149.0218 C8H5O3+ 1 149.0233 -10.45
  183.0776 C6H16O4P+ 1 183.0781 -2.73
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  141.03 6552 999
  149.0218 1684 256
  183.0776 952 145
//