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MassBank Record: MSBNK-CASMI_2016-SM881002

Tris(1-chloro-2-propyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-CASMI_2016-SM881002
RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; 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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8810

CH$NAME: Tris(1-chloro-2-propyl)phosphate
CH$NAME: Tris(1-chloropropan-2-yl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H18Cl3O4P
CH$EXACT_MASS: 326.00083
CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
CH$LINK: CAS 98112-32-4
CH$LINK: PUBCHEM CID:26176
CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24387
CH$LINK: COMPTOX DTXSID5026259

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 11.392 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 232.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081
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$SPLASH: splash10-0002-9110000000-7b93488a264432dd594a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0153 C3H6Cl+ 2 77.0153 0.01
  80.9735 H2O3P+ 2 80.9736 -1.78
  98.9842 H4O4P+ 2 98.9842 -0.05
  116.9947 CH6ClO4+ 1 116.9949 -2.16
  131.0103 C2H8ClO4+ 1 131.0106 -1.99
  139.0155 C3H8O4P+ 2 139.0155 -0.08
  174.9922 C3H9ClO4P+ 2 174.9921 0.23
  251.0002 C6H14Cl2O4P+ 2 251.0001 0.15
  327.0083 C9H19Cl3O4P+ 1 327.0081 0.49
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0153 451955.7 4
  80.9735 258462.5 2
  98.9842 104550232 999
  116.9947 297422.4 2
  131.0103 446653.6 4
  139.0155 167971.9 1
  174.9922 20160226 192
  251.0002 14892229 142
  327.0083 3043875.8 29
//

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