ACCESSION: MSBNK-LCSB-LU017502
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 30; 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 9750
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9747
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4103856.53125
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$SPLASH: splash10-01qa-9600000000-b52456bb53096321df0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 2 55.0542 0.88
  57.0699 C4H9+ 2 57.0699 0.31
  67.0542 C5H7+ 2 67.0542 -0.49
  69.0699 C5H9+ 2 69.0699 -0.21
  71.049 C4H7O+ 3 71.0491 -1.52
  71.0855 C5H11+ 2 71.0855 -0.13
  81.0699 C6H9+ 2 81.0699 -0.04
  83.0855 C6H11+ 2 83.0855 -0.16
  85.0649 C5H9O+ 3 85.0648 0.8
  85.1012 C6H13+ 2 85.1012 -0.01
  93.0699 C7H9+ 2 93.0699 -0.14
  95.0855 C7H11+ 2 95.0855 0.16
  97.1012 C7H13+ 2 97.1012 0.46
  99.0803 C6H11O+ 3 99.0804 -1.31
  100.0757 C5H10NO+ 1 100.0757 0.22
  101.0596 C5H9O2+ 3 101.0597 -0.67
  105.0698 C8H9+ 2 105.0699 -0.66
  107.0854 C8H11+ 2 107.0855 -0.99
  109.1013 C8H13+ 2 109.1012 0.86
  111.0806 C7H11O+ 3 111.0804 1
  111.1168 C8H15+ 1 111.1168 -0.17
  114.9614 H4O3PS+ 2 114.9613 0.33
  119.0857 C5H14NP+ 2 119.0858 -0.8
  121.1012 C9H13+ 2 121.1012 -0.03
  123.1168 C9H15+ 1 123.1168 -0.32
  125.096 C8H13O+ 3 125.0961 -0.97
  133.1011 C10H13+ 2 133.1012 -0.2
  135.1169 C10H15+ 1 135.1168 0.87
  137.0961 C9H13O+ 3 137.0961 0.08
  138.0106 C7H5ClN+ 5 138.0105 0.98
  139.1117 C9H15O+ 1 139.1117 -0.1
  147.1169 C11H15+ 1 147.1168 0.52
  151.1122 C10H15O+ 1 151.1117 2.86
  170.0005 C7H5ClNO2+ 6 170.0003 0.92
  182.0004 C8H5ClNO2+ 6 182.0003 0.27
  322.0057 C11H14ClNO4PS+ 3 322.0064 -2.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  55.0543 21389.4 165
  57.0699 39323.3 304
  67.0542 11792.2 91
  69.0699 94631.4 733
  71.049 3235 25
  71.0855 31042.1 240
  81.0699 26458 205
  83.0855 106794 827
  85.0649 4066.4 31
  85.1012 19694.4 152
  93.0699 6027.6 46
  95.0855 32056.4 248
  97.1012 128902.6 999
  99.0803 3583.3 27
  100.0757 2527.3 19
  101.0596 2373.9 18
  105.0698 3222.7 24
  107.0854 12543.3 97
  109.1013 26932.5 208
  111.0806 7659.1 59
  111.1168 62399.9 483
  114.9614 39057.5 302
  119.0857 5768.1 44
  121.1012 15028 116
  123.1168 15149 117
  125.096 13171.4 102
  133.1011 13285.8 102
  135.1169 14670.7 113
  137.0961 6449.5 49
  138.0106 7315.6 56
  139.1117 9615.5 74
  147.1169 15301.4 118
  151.1122 9711.3 75
  170.0005 8094.6 62
  182.0004 87713.4 679
  322.0057 2497.2 19
//