ACCESSION: MSBNK-LCSB-LU017504
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 60; 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 9731
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9728
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 3617169.0625
MS$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$SPLASH: splash10-067i-9200000000-807f26e63340095f4783
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 2 51.0229 1.03
53.0022 C3HO+ 2 53.0022 0.74
53.0386 C4H5+ 2 53.0386 -0.14
53.9976 C2NO+ 1 53.9974 2.21
55.0543 C4H7+ 2 55.0542 0.81
56.0495 C3H6N+ 1 56.0495 0.33
57.0699 C4H9+ 2 57.0699 0.44
67.0542 C5H7+ 2 67.0542 -0.14
69.0699 C5H9+ 2 69.0699 0.01
70.0651 C4H8N+ 1 70.0651 0.03
71.0491 C4H7O+ 3 71.0491 -0.02
71.0855 C5H11+ 2 71.0855 0.19
75.0229 C6H3+ 2 75.0229 0.15
79.0542 C6H7+ 2 79.0542 -0.38
81.0699 C6H9+ 2 81.0699 0.43
83.0493 C5H7O+ 3 83.0491 1.5
83.0855 C6H11+ 2 83.0855 0.2
85.065 CH12NOP+ 3 85.0651 -1.41
85.1012 C6H13+ 2 85.1012 -0.01
86.9997 C4H4Cl+ 3 86.9996 0.79
91.0543 C7H7+ 2 91.0542 0.74
93.0699 C7H9+ 2 93.0699 0.52
95.0856 C7H11+ 2 95.0855 0.56
97.0649 C6H9O+ 3 97.0648 1.49
97.1012 C7H13+ 2 97.1012 0.7
98.9842 H4O4P+ 2 98.9842 0.1
105.0698 C8H9+ 2 105.0699 -0.59
107.0856 C8H11+ 2 107.0855 0.58
109.0048 C2H6O3P+ 2 109.0049 -1.01
109.0647 C7H9O+ 3 109.0648 -0.46
109.1014 C4H16NP+ 2 109.1015 -1.22
111.0804 C7H11O+ 3 111.0804 0.04
111.1169 C8H15+ 1 111.1168 0.24
114.9614 H4O3PS+ 2 114.9613 0.53
119.0856 C9H11+ 2 119.0855 0.46
120.0446 C7H6NO+ 2 120.0444 1.8
121.1013 C9H13+ 2 121.1012 0.73
123.1168 C9H15+ 1 123.1168 -0.26
125.0961 C8H13O+ 3 125.0961 -0.12
129.0102 C6H6ClO+ 4 129.0102 0.39
130.0401 C3H11ClO3+ 5 130.0391 7.61
133.1011 C10H13+ 2 133.1012 -0.2
135.1169 C10H15+ 1 135.1168 0.53
138.0107 C7H5ClN+ 5 138.0105 1.2
139.0058 C3H7O4S+ 4 139.006 -0.89
147.1167 C11H15+ 1 147.1168 -0.73
170.0004 C7H5ClNO2+ 6 170.0003 0.38
182.0004 C8H5ClNO2+ 6 182.0003 0.27
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
51.023 3333 17
53.0022 4942.2 25
53.0386 5358.4 28
53.9976 1927.2 10
55.0543 190674.7 999
56.0495 4818.3 25
57.0699 40995.9 214
67.0542 54618.6 286
69.0699 186402.9 976
70.0651 5848.8 30
71.0491 3951.5 20
71.0855 12010.5 62
75.0229 2819.4 14
79.0542 16444.3 86
81.0699 71228.9 373
83.0493 5903.1 30
83.0855 93490.6 489
85.065 3471.6 18
85.1012 4321.1 22
86.9997 3667.1 19
91.0543 16113.4 84
93.0699 21667.9 113
95.0856 54262.4 284
97.0649 10582.3 55
97.1012 44469.6 232
98.9842 4151.9 21
105.0698 13746 72
107.0856 14965.1 78
109.0048 2337.2 12
109.0647 3236.5 16
109.1014 20535.3 107
111.0804 3401.1 17
111.1169 3812.8 19
114.9614 55480.1 290
119.0856 7532.6 39
120.0446 4537.4 23
121.1013 10928.3 57
123.1168 6314.8 33
125.0961 2092.4 10
129.0102 19196.1 100
130.0401 7607.1 39
133.1011 8971.1 47
135.1169 4727.3 24
138.0107 13661.5 71
139.0058 27395.4 143
147.1167 2856.6 14
170.0004 7860.6 41
182.0004 7620.5 39
//
