ACCESSION: MSBNK-Eawag-EQ310106
RECORD_TITLE: Phosmet; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3101
CH$NAME: Phosmet
CH$NAME: Fosmet
CH$NAME: 2-(dimethoxyphosphinothioylsulfanylmethyl)isoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12NO4PS2
CH$EXACT_MASS: 316.99454
CH$SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
CH$IUPAC: InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
CH$LINK: CAS
5104-30-3
CH$LINK: PUBCHEM
CID:12901
CH$LINK: INCHIKEY
LMNZTLDVJIUSHT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12367
CH$LINK: COMPTOX
DTXSID5024261
AC$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 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 318.0018
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-06sj-3900000000-b97e04c432c88f5fa05e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 2 50.0151 2.77
51.023 C4H3+ 1 51.0229 1.64
53.0387 C4H5+ 2 53.0386 2.7
67.0542 C5H7+ 2 67.0542 0.35
76.0307 C6H4+ 2 76.0308 -0.41
77.0386 C6H5+ 2 77.0386 0.04
81.0335 C5H5O+ 2 81.0335 -0.51
92.0256 C6H4O+ 2 92.0257 -0.18
92.0368 C5H4N2+ 2 92.0369 -0.65
95.0492 C6H7O+ 2 95.0491 0.3
104.0257 C7H4O+ 2 104.0257 0.23
104.0495 C7H6N+ 1 104.0495 0.33
105.0336 C7H5O+ 2 105.0335 0.56
105.0447 C6H5N2+ 2 105.0447 0.24
120.0442 C7H6NO+ 1 120.0444 -1.67
130.0289 C8H4NO+ 2 130.0287 0.92
130.04 C7H4N3+ 2 130.04 0.51
132.0442 C8H6NO+ 1 132.0444 -1.44
133.0284 C8H5O2+ 2 133.0284 0.26
160.0393 C9H6NO2+ 1 160.0393 0.16
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0152 2883.6 21
51.023 4859.4 35
53.0387 4711.2 34
67.0542 4439.3 32
76.0307 741.1 5
77.0386 21767.6 159
81.0335 4716.9 34
92.0256 5918.9 43
92.0368 1914 14
95.0492 121421.2 890
104.0257 1342.8 9
104.0495 17751.8 130
105.0336 93176.4 683
105.0447 23929.2 175
120.0442 4996.9 36
130.0289 18657.5 136
130.04 9333.1 68
132.0442 8673.7 63
133.0284 136257.3 999
160.0393 91626.6 671
//
