ACCESSION: MSBNK-LCSB-LU107805
RECORD_TITLE: Phosfolan; LC-ESI-QFT; MS2; CE: 75; 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_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7355
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7354
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 14.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27512799.21875
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$SPLASH: splash10-01p9-9800000000-ae9f76bf1712dd04fb28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 -0.18
  59.9902 CH2NS+ 1 59.9902 -0.36
  61.0106 C2H5S+ 1 61.0106 -0.74
  64.9787 H2O2P+ 1 64.9787 0.73
  74.0964 C4H12N+ 1 74.0964 -0.09
  79.0212 C2H7OS+ 1 79.0212 -0.25
  80.9735 H2O3P+ 1 80.9736 -1.55
  86.0058 C3H4NS+ 1 86.0059 -1.15
  96.9506 H2O2PS+ 1 96.9508 -1.22
  109.0049 C2H6O3P+ 1 109.0049 -0.34
  114.9613 H4O3PS+ 1 114.9613 -0.24
  119.9937 C3H6NS2+ 1 119.9936 0.38
  128.9766 CH6O3PS+ 2 128.977 -2.57
  137.9233 CHNOPS2+ 1 137.9232 0.96
  139.9565 CH3NO3PS+ 2 139.9566 -0.63
  140.9765 C2H6O3PS+ 1 140.977 -3.55
  199.9599 C3H7NO3PS2+ 2 199.9599 -0.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.995 61186.7 5
  59.9902 3794653.2 327
  61.0106 8490406 731
  64.9787 30158.8 2
  74.0964 12138.1 1
  79.0212 15402.3 1
  80.9735 12120.2 1
  86.0058 28441.6 2
  96.9506 40124.4 3
  109.0049 184839.5 15
  114.9613 390440.8 33
  119.9937 47992.6 4
  128.9766 22747.3 1
  137.9233 15921.5 1
  139.9565 11588491 999
  140.9765 26612.4 2
  199.9599 41318.1 3
//