ACCESSION: MSBNK-Athens_Univ-AU260803
RECORD_TITLE: Ethyl azinphos; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.265 min
AC$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 346.0442
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$SPLASH: splash10-001i-0900000000-637deeb169dcbee7d74e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.9807 H4N3OPS+ 5 124.9807 -0.02
132.0436 C8H6NO+ 4 132.0444 -6.28
133.0468 C7[13]CH6NO+ 1 133.0483 -10.97
134.0483 C6[13]C2H6NO+ 1 134.0516 -24.77
136.0217 C7H6NS+ 7 136.0215 0.9
137.0043 C5H3N3S+ 7 137.0042 0.23
138.0077 C4[13]CH3N3S+ 1 138.0081 -3.14
139 C5H3N3[34]S+ 1 139.0006 -3.76
142.9371 CH4O2PS2+ 2 142.9385 -9.47
144.9335 CH4O2PS[34]S+ 1 144.9348 -9.28
148.0199 CH11NO3PS+ 9 148.0192 4.79
150.0538 C6H14S2+ 5 150.0531 4.06
151.0569 C5[13]CH14S2+ 1 151.057 -0.9
152.9813 H10O3PS2+ 7 152.9803 6.18
152.9991 C5H3N3OS+ 7 152.9991 -0.35
153.0116 C6H5N2OS+ 7 153.0117 -0.58
160.0493 C8H6N3O+ 6 160.0505 -7.46
161.0535 C7[13]CH6N3O+ 1 161.0544 -5.64
166.0321 C8H8NOS+ 8 166.0321 -0.02
168.9773 C7H5OS2+ 7 168.9776 -2.24
170.9687 CH6N3OPS2+ 5 170.9684 1.72
171.0225 C2H10N3O2PS+ 10 171.0226 -0.56
172.9801 C8HN2OS+ 7 172.9804 -1.6
198.0129 C4H10N2O3S2+ 11 198.0127 0.58
199.0003 C3H10N3OPS2+ 8 198.9997 2.84
214.9382 C7H4O2PS2+ 3 214.9385 -1.38
216.9701 C9HN2O3S+ 8 216.9702 -0.69
232.9486 C9HN2O2S2+ 6 232.9474 5.23
234.9431 C9HN2O2S[34]S+ 1 234.9437 -2.51
240.0614 C11H15NOPS+ 7 240.0606 3.04
245.9816 C8H9NO2PS2+ 4 245.9807 3.92
247.0137 C10H6N3O3P+ 7 247.0141 -1.7
259.0141 C11H6N3O3P+ 6 259.0141 -0.21
288.0278 C11H15NO2PS2+ 1 288.0276 0.42
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
124.9807 2212 15
132.0436 147108 999
133.0468 11868 80
134.0483 828 5
136.0217 924 6
137.0043 30072 204
138.0077 2460 16
139 1184 8
142.9371 15616 106
144.9335 1756 11
148.0199 1580 10
150.0538 7292 49
151.0569 776 5
152.9813 908 6
152.9991 2408 16
153.0116 1104 7
160.0493 10040 68
161.0535 916 6
166.0321 1156 7
168.9773 868 5
170.9687 2328 15
171.0225 1316 8
172.9801 924 6
198.0129 1960 13
199.0003 784 5
214.9382 2136 14
216.9701 1872 12
232.9486 8320 56
234.9431 1108 7
240.0614 1732 11
245.9816 1468 9
247.0137 792 5
259.0141 952 6
288.0278 1572 10
//
