ACCESSION: MSBNK-Athens_Univ-AU260806
RECORD_TITLE: Ethyl azinphos; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.8 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 Ramp 22.5-33.8 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$CHROMATOGRAPHY: RETENTION_TIME 10.257 min
AC$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 346.0439
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$SPLASH: splash10-001i-0900000000-bfaf44627f8e037ddbcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0379 C4H5+ 2 53.0386 -12.59
77.0378 C6H5+ 2 77.0386 -9.47
95.0493 C2H10NOP+ 4 95.0495 -1.44
104.0498 C3H9N2P+ 3 104.0498 -0.02
105.0342 C5H3N3+ 4 105.0321 19.17
105.0444 C6H5N2+ 5 105.0447 -3.36
106.0365 C4[13]CH3N3+ 1 106.0361 4.56
106.0479 C5[13]CH5N2+ 1 106.0486 -6.6
114.9605 H4O3PS+ 2 114.9613 -7.55
116.9559 H4O3P[34]S+ 1 116.9577 -14.83
120.0432 C7H6NO+ 3 120.0444 -9.83
124.9813 H4N3OPS+ 5 124.9807 4.49
130.0382 H9N3O3P+ 6 130.0376 4.88
132.0435 H10N3O3S+ 4 132.0437 -1.88
133.0463 CH13N2OS2+ 5 133.0464 -0.76
134.0488 H10N3O2[18]OS+ 1 134.0485 2.35
137.0038 C5H3N3S+ 6 137.0042 -2.94
138.0069 C4[13]CH3N3S+ 1 138.0081 -8.68
138.9996 C5H3N3[34]S+ 1 139.0006 -6.58
142.9367 CH4O2PS2+ 2 142.9385 -12.72
144.933 CH4O2PS[34]S+ 1 144.9348 -12.82
148.0196 CH11NO3PS+ 9 148.0192 3.08
150.0532 C9H10S+ 6 150.0498 22.89
151.0557 C8[13]CH10S+ 1 151.0537 13.19
152.9994 C5H3N3OS+ 6 152.9991 1.96
153.0133 C4H10O2PS+ 7 153.0134 -0.45
160.0487 C7H13PS+ 6 160.047 10.84
161.0513 C6[13]CH13PS+ 1 161.0509 2.43
164.0681 C7H16S2+ 6 164.0688 -3.93
166.0311 H12N3O3S2+ 6 166.0315 -2.34
170.9683 CH6N3OPS2+ 5 170.9684 -0.58
171.0219 C6H7N2O2S+ 8 171.0223 -2.11
198.0128 C4H10N2O3S2+ 11 198.0127 0.5
199.0016 C9HN3O3+ 7 199.0012 1.55
214.9377 C5H2N3OPS2+ 3 214.9371 2.81
216.9686 C8N3O3P+ 7 216.9672 6.67
232.9471 C9HN2O2S2+ 6 232.9474 -1.46
233.9489 C8[13]CHN2O2S2+ 1 233.9513 -10.33
234.9434 C9HN2O2S[34]S+ 1 234.9437 -1.36
240.0614 C11H15NOPS+ 7 240.0606 2.94
245.9798 C12H6O2S2+ 4 245.9804 -2.46
247.0114 C12H9NOS2+ 7 247.012 -2.39
259.0127 C9H12N2OPS2+ 6 259.0123 1.61
260.9789 C7H8N3O2PS2+ 6 260.979 -0.5
263.0067 C12H9NO2S2+ 3 263.0069 -0.75
288.0256 C11H15NO2PS2+ 1 288.0276 -6.9
299.0589 C12H16N2O3PS+ 2 299.0614 -8.44
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0379 5076 33
77.0378 3732 24
95.0493 7632 50
104.0498 14288 94
105.0342 11572 76
105.0444 8668 57
106.0365 896 5
106.0479 832 5
114.9605 18452 121
116.9559 864 5
120.0432 8632 56
124.9813 1680 11
130.0382 2864 18
132.0435 151516 999
133.0463 15432 101
134.0488 1064 7
137.0038 30384 200
138.0069 2300 15
138.9996 960 6
142.9367 16640 109
144.933 1220 8
148.0196 2376 15
150.0532 59888 394
151.0557 7212 47
152.9994 2028 13
153.0133 1304 8
160.0487 19176 126
161.0513 1512 9
164.0681 1296 8
166.0311 1216 8
170.9683 3668 24
171.0219 5100 33
198.0128 1568 10
199.0016 792 5
214.9377 1096 7
216.9686 1516 9
232.9471 18076 119
233.9489 1968 12
234.9434 1772 11
240.0614 916 6
245.9798 1460 9
247.0114 992 6
259.0127 880 5
260.9789 2272 14
263.0067 868 5
288.0256 2660 17
299.0589 964 6
//