ACCESSION: MSBNK-Athens_Univ-AU260801
RECORD_TITLE: Ethyl azinphos; LC-ESI-QTOF; MS2; CE: 10 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 10 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 346.0444
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$SPLASH: splash10-03e9-0910000000-12c80b14563a31c3f293
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
124.9811 H4N3OPS+ 5 124.9807 3.15
132.0436 C8H6NO+ 4 132.0444 -5.77
133.0465 C7[13]CH6NO+ 1 133.0483 -13.33
137.0044 C5H3N3S+ 7 137.0042 1.16
142.9375 CH4O2PS2+ 2 142.9385 -7.01
148.0203 H10N3O2S2+ 9 148.0209 -3.69
149.059 C9H9O2+ 4 149.0597 -4.49
150.0536 C2H17NPS2+ 5 150.0535 0.73
153.0123 C2H8N3OPS+ 6 153.012 1.58
160.0496 C8H6N3O+ 6 160.0505 -5.56
161.0527 C7[13]CH6N3O+ 1 161.0544 -10.63
166.0309 H12N3O3S2+ 6 166.0315 -3.34
170.9686 C5H3N2OS2+ 5 170.9681 2.71
171.0229 C2H10N3O2PS+ 10 171.0226 1.77
172.9644 C5H3N2OS[34]S+ 1 172.9645 -0.16
182.0392 C9H10O2S+ 10 182.0396 -2.18
199.0005 C7H7N2OS2+ 8 198.9994 5.22
200.9954 C7H7N2OS[34]S+ 1 200.9958 -1.82
232.9489 C9HN2O2S2+ 6 232.9474 6.33
233.9512 C8[13]CHN2O2S2+ 1 233.9513 -0.29
234.9449 C9HN2O2S[34]S+ 1 234.9437 4.88
260.9802 C11H5N2O2S2+ 6 260.9787 5.63
261.9795 C10[13]CH5N2O2S2+ 1 261.9826 -11.89
262.977 C11H5N2O2S[34]S+ 1 262.975 7.53
289.0115 C11H14O3PS2+ 3 289.0116 -0.45
290.0117 C10[13]CH14O3PS2+ 1 290.0156 -13.45
291.0071 C11H14O3PS[34]S+ 1 291.008 -2.93
346.0459 C12H17N3O3PS2+ 1 346.0443 4.62
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
124.9811 3076 8
132.0436 276248 800
133.0465 18248 52
137.0044 3460 10
142.9375 12396 35
148.0203 4428 12
149.059 1904 5
150.0536 9800 28
153.0123 18316 53
160.0496 344944 999
161.0527 23748 68
166.0309 7816 22
170.9686 27552 79
171.0229 10184 29
172.9644 2288 6
182.0392 3304 9
199.0005 22244 64
200.9954 1752 5
232.9489 25704 74
233.9512 2036 5
234.9449 2192 6
260.9802 59684 172
261.9795 10832 31
262.977 5528 16
289.0115 48944 141
290.0117 8600 24
291.0071 3916 11
346.0459 5560 16
//
