ACCESSION: MSBNK-LCSB-LU017506
RECORD_TITLE: Phosalone; 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 175
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9703
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9702
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phosalone
CH$NAME: 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅ClNO₄PS₂
CH$EXACT_MASS: 366.9869
CH$SMILES: CCOP(=S)(OCC)SCN1C(=O)OC2=CC(Cl)=CC=C12
CH$IUPAC: InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
CH$LINK: CAS 2310-17-0
CH$LINK: CHEBI 8121
CH$LINK: KEGG C11028
CH$LINK: PUBCHEM CID:4793
CH$LINK: INCHIKEY IOUNQDKNJZEDEP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4629

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 18.842 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 367.9941
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4155779.40625
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$SPLASH: splash10-0aor-9100000000-02e7b729887a4439aa50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 2 51.0229 1.33
  53.0022 C3HO+ 2 53.0022 -0.2
  53.0386 C4H5+ 2 53.0386 -0.21
  53.9974 C2NO+ 1 53.9974 -0.48
  55.0543 C4H7+ 2 55.0542 0.46
  56.0494 C3H6N+ 1 56.0495 -1.85
  57.0699 C4H9+ 2 57.0699 0.84
  64.9788 CH2ClO+ 2 64.9789 -1.11
  67.0542 C5H7+ 2 67.0542 -0.37
  69.0699 C5H9+ 2 69.0699 -0.32
  70.0651 C4H8N+ 1 70.0651 0.25
  71.0491 C4H7O+ 3 71.0491 -0.23
  75.0229 C6H3+ 2 75.0229 0.25
  79.0543 C6H7+ 2 79.0542 0.59
  81.0699 C6H9+ 2 81.0699 0.24
  83.0491 C5H7O+ 3 83.0491 -0.89
  83.0855 C6H11+ 2 83.0855 -0.07
  85.0649 C5H9O+ 3 85.0648 1.34
  86.9997 C4H4Cl+ 3 86.9996 1.49
  91.0543 C7H7+ 2 91.0542 0.58
  93.07 C7H9+ 2 93.0699 0.85
  95.0492 C6H7O+ 3 95.0491 0.97
  95.0856 C7H11+ 2 95.0855 0.4
  97.0647 C6H9O+ 3 97.0648 -1.26
  98.9842 H4O4P+ 2 98.9842 0.64
  102.0338 C7H4N+ 2 102.0338 0.04
  105.0699 C8H9+ 2 105.0699 0.36
  107.0856 C8H11+ 2 107.0855 0.58
  109.1014 C4H16NP+ 2 109.1015 -0.45
  114.9614 H4O3PS+ 2 114.9613 0.4
  119.0857 C5H14NP+ 2 119.0858 -1.25
  120.0444 C7H6NO+ 2 120.0444 0.47
  129.0102 C6H6ClO+ 4 129.0102 0.16
  130.0402 C3H11ClO3+ 5 130.0391 8.2
  139.0058 C3H7O4S+ 4 139.006 -0.78
  170.0007 C7H5ClNO2+ 7 170.0003 2
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.023 3318.5 16
  53.0022 13857 68
  53.0386 8931.3 43
  53.9974 1836.2 9
  55.0543 203123 999
  56.0494 4118.9 20
  57.0699 20097.1 98
  64.9788 4450.7 21
  67.0542 52211.5 256
  69.0699 71956.6 353
  70.0651 3176 15
  71.0491 2001.6 9
  75.0229 29759.4 146
  79.0543 24873 122
  81.0699 36218.7 178
  83.0491 2200.6 10
  83.0855 15473.1 76
  85.0649 2751 13
  86.9997 2691.4 13
  91.0543 18908.1 92
  93.07 11372.7 55
  95.0492 5460 26
  95.0856 17351.4 85
  97.0647 1889.4 9
  98.9842 4584.6 22
  102.0338 6416.3 31
  105.0699 10900.1 53
  107.0856 3599.5 17
  109.1014 2369.7 11
  114.9614 32777.9 161
  119.0857 2862 14
  120.0444 2914.6 14
  129.0102 12493.3 61
  130.0402 4394 21
  139.0058 17939.6 88
  170.0007 3008.3 14
//