ACCESSION: MSBNK-Eawag-EQ320809
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 180; 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 3208
CH$NAME: Pyridate
CH$NAME: Pyridat
CH$NAME: (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H23ClN2O2S
CH$EXACT_MASS: 378.11688
CH$SMILES: O=C(SCCCCCCCC)Oc2cc(Cl)nnc2c1ccccc1
CH$IUPAC: InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
CH$LINK: CAS
55512-33-9
CH$LINK: CHEBI
81971
CH$LINK: KEGG
C18803
CH$LINK: PUBCHEM
CID:41463
CH$LINK: INCHIKEY
JTZCTMAVMHRNTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
37831
CH$LINK: COMPTOX
DTXSID2032639
AC$INSTRUMENT: Q Exactive Plus 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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 18.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.1241
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-0uxr-9000000000-4b6c45b010caa4f068d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.44
52.0183 C3H2N+ 1 52.0182 1.43
52.0308 C4H4+ 1 52.0308 0.55
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.11
55.0543 C4H7+ 1 55.0542 0.97
60.984 C2H2Cl+ 1 60.984 0.75
61.9793 CHClN+ 1 61.9792 0.76
62.9633 CClO+ 1 62.9632 0.81
63.0229 C5H3+ 1 63.0229 0.21
65.0022 C4HO+ 1 65.0022 0.29
65.0386 C5H5+ 1 65.0386 0.21
66.0101 C4H2O+ 1 66.01 2.03
66.0465 C5H6+ 1 66.0464 1.94
67.0053 C3HNO+ 1 67.0053 0.07
67.0542 C5H7+ 1 67.0542 -0.84
68.0131 C3H2NO+ 1 68.0131 0.59
72.9839 C3H2Cl+ 1 72.984 -0.06
74.0151 C6H2+ 1 74.0151 0.39
75.023 C6H3+ 1 75.0229 0.58
76.0308 C6H4+ 1 76.0308 0.24
77.0386 C6H5+ 1 77.0386 0.04
78.0085 C3N3+ 1 78.0087 -1.58
81.0335 C5H5O+ 1 81.0335 -0.14
85.9793 C3HClN+ 1 85.9792 1.24
86.0151 C7H2+ 1 86.0151 -0.02
86.9633 C3ClO+ 1 86.9632 0.59
87.023 C7H3+ 1 87.0229 1.07
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.37
94.0414 C6H6O+ 2 94.0413 1.1
95.0492 C6H7O+ 2 95.0491 0.93
98.0152 C8H2+ 1 98.0151 1.01
99.0229 C8H3+ 1 99.0229 -0.57
100.0309 C8H4+ 1 100.0308 1.08
104.0496 C7H6N+ 1 104.0495 1
105.0448 C6H5N2+ 1 105.0447 0.91
111.0229 C9H3+ 1 111.0229 -0.42
115.0542 C9H7+ 1 115.0542 0.12
126.0465 C10H6+ 1 126.0464 1.02
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0152 5270461.5 406
51.023 12950010 999
52.0183 112268.5 8
52.0308 160148.9 12
53.0023 907794.9 70
53.0386 1065831.1 82
53.9975 323565.5 24
55.0543 47351 3
60.984 42978.3 3
61.9793 2868102 221
62.0152 154315.6094 11
62.9633 400012.8 30
63.0229 769924.6 59
65.0022 350381 27
65.0386 418937.2 32
66.0101 120064.1 9
66.0465 30183 2
67.0053 40169.9 3
67.0542 27695.2 2
68.0131 9411077 725
72.9839 56105.6 4
74.0151 1927855.6 148
75.023 444379.7 34
76.0308 797067.4 61
77.0386 2384287.2 183
78.0085 34348.1 2
81.0335 152521 11
85.9793 56488.7 4
86.0151 434334.6 33
86.9633 303863.8 23
87.023 636128.4 49
89.0386 782629.8 60
90.0465 72065.2 5
91.0543 39269.5 3
94.0414 50590.2 3
95.0492 2946231.2 227
98.0152 1094041.2 84
99.0229 134936.2 10
100.0309 310361.8 23
104.0496 368382.8 28
105.0448 1757096 135
111.0229 55668.3 4
115.0542 420686.3 32
126.0465 892080.1 68
//
