ACCESSION: MSBNK-LCSB-LU079001
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 15; 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 790
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 9735
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9730
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Isoxathion
CH$NAME: diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16NO4PS
CH$EXACT_MASS: 313.0538
CH$SMILES: CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: CAS
18854-01-8
CH$LINK: CHEBI
34801
CH$LINK: KEGG
C14580
CH$LINK: PUBCHEM
CID:29307
CH$LINK: INCHIKEY
SDMSCIWHRZJSRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27255
AC$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 15
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$CHROMATOGRAPHY: RETENTION_TIME 18.742 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 314.061
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14286694.875
MS$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$SPLASH: splash10-0a4i-0942000000-bd296897296da7705b67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 2 51.0229 -0.24
61.0107 C2H5S+ 1 61.0106 0.8
64.9787 H2O2P+ 1 64.9787 0.08
93.01 C2H6O2P+ 1 93.01 0.04
95.0492 C6H7O+ 2 95.0491 0.33
96.9508 H2O2PS+ 1 96.9508 0.86
98.9841 H4O4P+ 1 98.9842 -0.36
105.0336 C7H5O+ 2 105.0335 0.58
109.0051 C2H6O3P+ 1 109.0049 1.93
113.9534 H3O3PS+ 1 113.9535 -0.65
114.9614 H4O3PS+ 1 114.9613 0.6
123.9796 CH3NO4P+ 2 123.9794 1.67
125.9901 C2H7O2PS+ 1 125.9899 1.72
126.9981 C2H8O2PS+ 1 126.9977 2.7
127.0156 C2H8O4P+ 1 127.0155 0.8
128.9767 CH6O3PS+ 2 128.977 -2.42
130.9564 H4O4PS+ 1 130.9562 1
132.0569 C9H8O+ 2 132.057 -0.39
133.0648 C9H9O+ 2 133.0648 0.21
136.0158 C3H7NO3P+ 2 136.0158 0.14
140.9769 C2H6O3PS+ 2 140.977 -0.32
141.9849 C2H7O3PS+ 2 141.9848 0.56
142.9927 C2H8O3PS+ 2 142.9926 0.68
146.0602 C9H8NO+ 2 146.06 0.89
151.0213 C8H7OS+ 2 151.0212 0.74
152.0111 C3H7NO4P+ 3 152.0107 2.3
153.0135 C4H10O2PS+ 1 153.0134 1.07
155.0468 C4H12O4P+ 2 155.0468 0.42
158.9877 C2H8O4PS+ 3 158.9875 0.96
160.0216 C9H6NS+ 1 160.0215 0.53
162.055 C9H8NO2+ 1 162.055 0.49
164.0472 C5H11NO3P+ 3 164.0471 0.34
169.0087 C4H10O3PS+ 4 169.0083 2.66
170.0162 C4H11O3PS+ 3 170.0161 0.51
171.024 C4H12O3PS+ 3 171.0239 0.53
178.0322 C9H8NOS+ 2 178.0321 0.53
187.019 C4H12O4PS+ 4 187.0188 0.88
190.0864 C11H12NO2+ 1 190.0863 0.92
201.0348 C5H14O4PS+ 4 201.0345 1.35
206.0636 C11H12NOS+ 3 206.0634 1.15
214.9931 C8H8O3PS+ 2 214.9926 2.23
216.9724 C7H6O4PS+ 3 216.9719 2.52
234.9828 C13H2NO2P+ 2 234.9818 4.4
239.9881 C9H7NO3PS+ 2 239.9879 1.04
240.9721 C9H6O4PS+ 3 240.9719 0.96
257.9986 C9H9NO4PS+ 3 257.9984 0.49
263.0139 C12H10NO2PS+ 1 263.0164 -9.53
268.0193 C11H11NO3PS+ 1 268.0192 0.29
269.0035 C11H10O4PS+ 1 269.0032 1.06
286.0299 C11H13NO4PS+ 1 286.0297 0.62
314.0612 C13H17NO4PS+ 1 314.061 0.6
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
51.0229 3838.2 1
61.0107 14430.6 4
64.9787 4936.7 1
93.01 6357 2
95.0492 8054.5 2
96.9508 4709.7 1
98.9841 21030.6 7
105.0336 2973142.8 999
109.0051 14966.7 5
113.9534 18357.5 6
114.9614 38286.1 12
123.9796 5197.1 1
125.9901 8908.3 2
126.9981 4346.6 1
127.0156 46557.6 15
128.9767 3074.7 1
130.9564 82711.4 27
132.0569 5040.7 1
133.0648 13428.5 4
136.0158 6431.3 2
140.9769 20415.3 6
141.9849 71494.6 24
142.9927 16332 5
146.0602 6011.3 2
151.0213 41246.7 13
152.0111 8344.5 2
153.0135 3430.5 1
155.0468 25369.5 8
158.9877 20128 6
160.0216 167753.7 56
162.055 42236.7 14
164.0472 32054.7 10
169.0087 5977.6 2
170.0162 1177154.1 395
171.024 33340.8 11
178.0322 691473.6 232
187.019 237506.3 79
190.0864 47119.3 15
201.0348 4036.5 1
206.0636 89835.3 30
214.9931 7790.8 2
216.9724 7999.4 2
234.9828 40882.5 13
239.9881 22276 7
240.9721 10528.8 3
257.9986 1010247.6 339
263.0139 146054.7 49
268.0193 25605.8 8
269.0035 40126.6 13
286.0299 1470773.4 494
314.0612 1378115.8 463
//
