ACCESSION: MSBNK-Eawag-EQ320804
RECORD_TITLE: Pyridate; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0a4i-4490000000-17717cccc08867d80a61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 1.11
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.58
61.9792 CHClN+ 1 61.9792 0.11
68.0131 C3H2NO+ 1 68.0131 0.29
69.0699 C5H9+ 1 69.0699 0.19
71.0855 C5H11+ 1 71.0855 0.19
77.0385 C6H5+ 1 77.0386 -1.25
81.0335 C5H5O+ 1 81.0335 0.6
95.0492 C6H7O+ 2 95.0491 0.62
103.9898 C3H3ClNO+ 2 103.9898 0.31
104.0495 C7H6N+ 1 104.0495 0.23
105.0448 C6H5N2+ 1 105.0447 0.53
115.0543 C9H7+ 1 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 1.42
116.0621 C9H8+ 1 116.0621 0.42
118.0651 C8H8N+ 1 118.0651 -0.3
126.0464 C10H6+ 1 126.0464 0.23
138.0105 C7H5ClN+ 2 138.0105 0.19
140.0262 C7H7ClN+ 2 140.0262 0.62
143.0605 C9H7N2+ 1 143.0604 0.6
144.0444 C9H6NO+ 2 144.0444 -0.07
144.0681 C9H8N2+ 1 144.0682 -0.83
161.0153 C10H6Cl+ 2 161.0153 0.22
171.0553 C10H7N2O+ 1 171.0553 0.3
179.0372 C9H8ClN2+ 2 179.0371 0.6
205.0168 C10H6ClN2O+ 2 205.0163 2.21
207.0321 C10H8ClN2O+ 2 207.032 0.74
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0229 194334.5 1
53.0022 630684 5
53.0386 1690158.1 13
53.9975 171372.1 1
55.0543 1446048.6 11
57.0699 18034074 143
61.9792 1001065.4 7
68.0131 14266191 113
69.0699 4805117.5 38
71.0855 7924834.5 62
77.0385 3023921.8 24
81.0335 203806.2 1
95.0492 6320012 50
103.9898 4755454.5 37
104.0495 44959656 356
105.0448 4204207 33
115.0543 486420 3
116.0496 508529.8 4
116.0621 186498.7 1
118.0651 268123.9 2
126.0464 1906834.5 15
138.0105 811972.7 6
140.0262 576166.5 4
143.0605 892592.1 7
144.0444 279459.9 2
144.0681 271802.7 2
161.0153 2167565.2 17
171.0553 868719.7 6
179.0372 6337741 50
205.0168 319917.6 2
207.0321 125837072 999
//
