ACCESSION: MSBNK-UFZ-WANA406613D9F1PH
RECORD_TITLE: Tripropyl phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tripropyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₂₁O₄P
CH$EXACT_MASS: 224.117745782
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.095 min

MS$FOCUSED_ION: BASE_PEAK 194.1181
MS$FOCUSED_ION: PRECURSOR_M/Z 225.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19871046
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 3.11.2

PK$SPLASH: splash10-0002-9000000000-a5782c9c3e7f0244d198
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9845 H4O4P+ 1 98.9842 2.98
  141.0316 C3H10O4P+ 1 141.0311 3.31
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  98.9845 1402756.9 999
  141.0316 8971.3 6
//