ACCESSION: MSBNK-LCSB-LU107806
RECORD_TITLE: Phosfolan; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1078
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7325
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7323
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phosfolan
CH$NAME: N-diethoxyphosphoryl-1,3-dithiolan-2-imine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄NO₃PS₂
CH$EXACT_MASS: 255.0153
CH$SMILES: CCOP(=O)(OCC)N=C1SCCS1
CH$IUPAC: InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
CH$LINK: CAS 947-02-4
CH$LINK: CHEBI 82145
CH$LINK: KEGG C19011
CH$LINK: PUBCHEM CID:13689
CH$LINK: INCHIKEY ILBONRFSLATCRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13098

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.064 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35072372
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 2.99.2

PK$SPLASH: splash10-08g0-9400000000-b3105a9a4a52489e68ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.34
  59.9903 CH2NS+ 1 59.9902 0.28
  61.0106 C2H5S+ 1 61.0106 -0.11
  64.9786 H2O2P+ 1 64.9787 -0.78
  74.0964 C4H12N+ 1 74.0964 -0.82
  80.9735 H2O3P+ 1 80.9736 -0.95
  86.0059 C3H4NS+ 1 86.0059 -0.31
  96.9509 H2O2PS+ 1 96.9508 1.1
  109.005 C2H6O3P+ 1 109.0049 0.56
  114.9614 H4O3PS+ 1 114.9613 0.35
  116.9947 CH10PS2+ 1 116.9956 -7.51
  119.9936 C3H6NS2+ 1 119.9936 0.06
  128.977 CH6O3PS+ 2 128.977 0.14
  137.9232 CHNOPS2+ 1 137.9232 0.18
  139.9566 CH3NO3PS+ 2 139.9566 0.13
  140.9769 C2H6O3PS+ 1 140.977 -0.52
  155.9338 CH3NO2PS2+ 2 155.9337 0.48
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.995 108525.3 12
  59.9903 7017163.5 812
  61.0106 8631026 999
  64.9786 77542.9 8
  74.0964 12829 1
  80.9735 11370.6 1
  86.0059 31860.5 3
  96.9509 61572.6 7
  109.005 182678.5 21
  114.9614 680382.6 78
  116.9947 18065.5 2
  119.9936 45300.9 5
  128.977 24067.8 2
  137.9232 10397.2 1
  139.9566 6433665.5 744
  140.9769 20855.2 2
  155.9338 30318.9 3
//