ACCESSION: MSBNK-Athens_Univ-AU260804
RECORD_TITLE: Ethyl azinphos; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2608
CH$NAME: Ethyl azinphos
CH$NAME: Azinphos-ethyl
CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H16N3O3PS2
CH$EXACT_MASS: 345.0370700
CH$SMILES: CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3
CH$LINK: CAS
2642-71-9
CH$LINK: CHEBI
38587
CH$LINK: KEGG
C18644
CH$LINK: PUBCHEM
CID:17531
CH$LINK: INCHIKEY
RQVGAIADHNPSME-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16576
CH$LINK: COMPTOX
DTXSID5037498
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.249 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 346.044
MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-001i-0900000000-0c6d9bb97905be7c0b7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.9803 C4HN2OS+ 5 124.9804 -0.62
132.0434 C8H6NO+ 4 132.0444 -7.57
133.0463 C7[13]CH6NO+ 1 133.0483 -15.12
134.0483 C6[13]C2H6NO+ 1 134.0516 -24.83
136.0216 C7H6NS+ 7 136.0215 0.33
137.0042 C7H5OS+ 6 137.0056 -10.2
138.0072 C6[13]CH5OS+ 1 138.0095 -16.08
139.0011 C7H5O[34]S+ 1 139.0019 -5.88
142.9368 CH4O2PS2+ 2 142.9385 -11.61
144.9332 CH4O2PS[34]S+ 1 144.9348 -11.19
148.0201 H10N3O2S2+ 9 148.0209 -5.18
150.0539 C2H17NPS2+ 4 150.0535 3.1
151.0558 C2H16O3PS+ 8 151.0552 3.98
152.9811 H10O3PS2+ 7 152.9803 4.82
152.9989 C5H3N3OS+ 7 152.9991 -1.64
153.0114 C6H5N2OS+ 7 153.0117 -1.81
154.9705 C2H5NO3S2+ 8 154.9705 -0.33
160.049 C7H13PS+ 6 160.047 12.47
161.0519 C6[13]CH13PS+ 1 161.0509 6.16
170.9475 C6H4PS2+ 4 170.9487 -6.62
170.97 C3H8O2PS2+ 6 170.9698 1.36
171.0222 C6H7N2O2S+ 9 171.0223 -0.42
172.9803 C8HN2OS+ 7 172.9804 -0.77
198.0122 C10H4N3S+ 11 198.012 0.94
214.9368 C5H2N3OPS2+ 3 214.9371 -1.41
232.9495 C7H6O3PS2+ 6 232.949 1.95
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
124.9803 1780 12
132.0434 146560 999
133.0463 11564 78
134.0483 784 5
136.0216 940 6
137.0042 28136 191
138.0072 2800 19
139.0011 1280 8
142.9368 14468 98
144.9332 1140 7
148.0201 1296 8
150.0539 6040 41
151.0558 876 5
152.9811 1288 8
152.9989 2944 20
153.0114 1864 12
154.9705 1128 7
160.049 16812 114
161.0519 1452 9
170.9475 992 6
170.97 1864 12
171.0222 1328 9
172.9803 1260 8
198.0122 1640 11
214.9368 1544 10
232.9495 1036 7
//
