ACCESSION: MSBNK-LCSB-LU017505
RECORD_TITLE: Phosalone; 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 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 9765
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9762
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.842 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3998952.71875
MS$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$SPLASH: splash10-0aor-9100000000-c7226751e7dcb051a760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 2 51.0229 2.9
53.0023 C3HO+ 2 53.0022 1.17
53.0386 C4H5+ 2 53.0386 0.29
55.0543 C4H7+ 2 55.0542 0.81
56.0495 C3H6N+ 1 56.0495 0.67
57.0335 C3H5O+ 2 57.0335 0.12
57.0699 C4H9+ 2 57.0699 0.44
64.9788 CH2ClO+ 2 64.9789 -1.11
67.0542 C5H7+ 2 67.0542 -0.37
69.0699 C5H9+ 2 69.0699 0.12
70.0651 C4H8N+ 1 70.0651 -0.4
71.0491 C4H7O+ 3 71.0491 -0.34
71.0855 C5H11+ 2 71.0855 0.08
75.0229 C6H3+ 2 75.0229 -0.26
79.0542 C6H7+ 2 79.0542 -0.09
81.0699 C6H9+ 2 81.0699 0.9
83.0491 C5H7O+ 3 83.0491 -0.15
83.0856 C6H11+ 2 83.0855 0.39
85.0648 C5H9O+ 3 85.0648 0.09
86.9996 C4H4Cl+ 3 86.9996 -0.35
91.0543 C7H7+ 2 91.0542 0.83
93.0699 C7H9+ 2 93.0699 0.52
95.0491 C6H7O+ 3 95.0491 -0.4
95.0856 C7H11+ 2 95.0855 0.32
97.0647 C6H9O+ 3 97.0648 -0.47
97.1012 C7H13+ 2 97.1012 0.31
98.9842 H4O4P+ 2 98.9842 0.1
102.0339 C7H4N+ 2 102.0338 0.79
105.07 C8H9+ 2 105.0699 0.79
107.0856 C8H11+ 2 107.0855 1.15
109.0049 C2H6O3P+ 2 109.0049 0.39
109.1013 C8H13+ 2 109.1012 1.21
114.9614 H4O3PS+ 2 114.9613 0.53
119.0856 C9H11+ 2 119.0855 0.53
120.0444 C7H6NO+ 2 120.0444 0.47
121.101 C9H13+ 2 121.1012 -1.66
129.0101 C6H6ClO+ 4 129.0102 -0.2
130.0401 C3H11ClO3+ 5 130.0391 7.38
133.1013 C10H13+ 2 133.1012 0.83
138.0107 C7H5ClN+ 5 138.0105 1.2
139.0058 C3H7O4S+ 4 139.006 -0.78
170.0004 C7H5ClNO2+ 6 170.0003 0.29
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
51.0231 3142.9 13
53.0023 12933 53
53.0386 6731.7 27
55.0543 240217 999
56.0495 7830.5 32
57.0335 2599.6 10
57.0699 29238.8 121
64.9788 2152.4 8
67.0542 62815.3 261
69.0699 137162.1 570
70.0651 6397.2 26
71.0491 4794.3 19
71.0855 7180.9 29
75.0229 12252.2 50
79.0542 25244.1 104
81.0699 49725.5 206
83.0491 4341.9 18
83.0856 48002.1 199
85.0648 2900.3 12
86.9996 4760.6 19
91.0543 15536.5 64
93.0699 17079.5 71
95.0491 4342.9 18
95.0856 38838.6 161
97.0647 8768.6 36
97.1012 12153.4 50
98.9842 7767 32
102.0339 2980.2 12
105.07 10248 42
107.0856 9787.8 40
109.0049 3670.9 15
109.1013 8470.1 35
114.9614 44906.1 186
119.0856 8994.8 37
120.0444 2672.6 11
121.101 2537.9 10
129.0101 18761.4 78
130.0401 11228.6 46
133.1013 3302.5 13
138.0107 5560.6 23
139.0058 31084.3 129
170.0004 4908.2 20
//
