ACCESSION: MSBNK-LCSB-LU017503
RECORD_TITLE: Phosalone; LC-ESI-QFT; MS2; CE: 45; 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 9781
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9778
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 5123419.96875
MS$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$SPLASH: splash10-067j-9300000000-499473da586b92fa5d2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 2 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.87
57.0334 C3H5O+ 2 57.0335 -1.69
57.0699 C4H9+ 2 57.0699 0.37
67.0542 C5H7+ 2 67.0542 -0.49
69.0699 C5H9+ 2 69.0699 -0.1
70.0651 C4H8N+ 1 70.0651 -0.19
71.0491 C4H7O+ 3 71.0491 -0.66
71.0855 C5H11+ 2 71.0855 -0.78
79.0543 C6H7+ 2 79.0542 1.45
81.0699 C6H9+ 2 81.0699 0.33
83.0855 C6H11+ 2 83.0855 0.2
85.065 CH12NOP+ 3 85.0651 -1.68
85.1013 C6H13+ 2 85.1012 0.97
91.0542 C7H7+ 2 91.0542 -0.76
93.0699 C7H9+ 2 93.0699 -0.22
95.0856 C7H11+ 2 95.0855 0.32
97.0649 C6H9O+ 3 97.0648 1.02
97.1012 C7H13+ 2 97.1012 0.46
98.984 H4O4P+ 2 98.9842 -1.44
99.0805 C6H11O+ 3 99.0804 0.15
100.0756 C5H10NO+ 1 100.0757 -0.85
101.0597 C5H9O2+ 3 101.0597 -0.52
105.0698 C8H9+ 2 105.0699 -0.59
107.0856 C8H11+ 2 107.0855 0.58
109.0049 C2H6O3P+ 2 109.0049 -0.17
109.0648 C7H9O+ 3 109.0648 -0.18
109.1012 C8H13+ 2 109.1012 0.65
111.1169 C8H15+ 1 111.1168 0.45
114.9614 H4O3PS+ 2 114.9613 0.6
119.0855 C9H11+ 2 119.0855 0.14
121.1012 C9H13+ 2 121.1012 -0.22
123.1169 C9H15+ 1 123.1168 0.24
125.0962 C8H13O+ 3 125.0961 0.61
130.0401 C3H11ClO3+ 5 130.0391 7.14
133.1013 C10H13+ 2 133.1012 0.83
135.1169 C10H15+ 1 135.1168 0.64
137.0961 C9H13O+ 3 137.0961 0.41
138.0106 C7H5ClN+ 5 138.0105 0.76
139.0058 C3H7O4S+ 4 139.006 -0.78
139.112 C9H15O+ 1 139.1117 1.66
147.1168 C11H15+ 1 147.1168 -0.52
151.1123 C10H15O+ 1 151.1117 3.37
170.0006 C7H5ClNO2+ 6 170.0003 1.73
182.0004 C8H5ClNO2+ 6 182.0003 0.35
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
55.0542 120723.6 562
56.0495 2418.5 11
57.0334 2988.4 13
57.0699 45419.2 211
67.0542 34193.2 159
69.0699 214508.1 999
70.0651 3731.1 17
71.0491 5800.7 27
71.0855 28807.5 134
79.0543 9385.9 43
81.0699 60767.4 283
83.0855 161145.8 750
85.065 3853.6 17
85.1013 12059.8 56
91.0542 7631.1 35
93.0699 22838 106
95.0856 73011.5 340
97.0649 11900.9 55
97.1012 117787.8 548
98.984 2582.2 12
99.0805 3548.1 16
100.0756 3754 17
101.0597 2347.7 10
105.0698 10046.6 46
107.0856 17472.6 81
109.0049 3727.1 17
109.0648 2781.4 12
109.1012 38803.6 180
111.1169 27398 127
114.9614 46122.9 214
119.0855 15308.9 71
121.1012 22186.3 103
123.1169 18154.6 84
125.0962 6130.9 28
130.0401 4102 19
133.1013 16428.4 76
135.1169 18970.3 88
137.0961 4354.1 20
138.0106 25172.9 117
139.0058 8736.9 40
139.112 4700.7 21
147.1168 11798.7 54
151.1123 3211.9 14
170.0006 12110.8 56
182.0004 32627.1 151
//
