ACCESSION: MSBNK-Eawag-EQ361509
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3615
CH$NAME: Phenylbutazone
CH$NAME: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20N2O2
CH$EXACT_MASS: 308.15248
CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
CH$LINK: CAS
50-33-9
CH$LINK: CHEBI
48574
CH$LINK: KEGG
C07440
CH$LINK: PUBCHEM
CID:4781
CH$LINK: INCHIKEY
VYMDGNCVAMGZFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4617
CH$LINK: COMPTOX
DTXSID9021136
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 11.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 309.1591
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1598
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$SPLASH: splash10-0udi-9100000000-9da3ad0823a2792e46cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 1.24
52.0308 C4H4+ 1 52.0308 1.32
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.74
54.0101 C3H2O+ 1 54.01 1.18
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.61
62.0151 C5H2+ 1 62.0151 0.46
63.023 C5H3+ 1 63.0229 0.37
64.0307 C5H4+ 1 64.0308 -0.02
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 1.18
67.0542 C5H7+ 1 67.0542 -0.7
67.9893 C3O2+ 1 67.9893 -0.3
68.0131 C3H2NO+ 1 68.0131 -0.15
68.0495 C4H6N+ 1 68.0495 0.65
68.9971 C3HO2+ 1 68.9971 0.5
74.0151 C6H2+ 1 74.0151 0.12
75.0229 C6H3+ 1 75.0229 -0.22
76.0182 C5H2N+ 1 76.0182 0.19
76.0307 C6H4+ 1 76.0308 -0.28
77.0386 C6H5+ 1 77.0386 -0.35
78.0086 C3N3+ 1 78.0087 -0.43
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.49
79.0417 C5H5N+ 1 79.0417 0.12
79.0542 C6H7+ 1 79.0542 -0.46
80.0495 C5H6N+ 1 80.0495 0.93
81.0335 C5H5O+ 1 81.0335 0.6
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.65
91.0417 C6H5N+ 1 91.0417 0.76
91.0543 C7H7+ 1 91.0542 0.7
92.0257 C6H4O+ 1 92.0257 0.15
92.0495 C6H6N+ 1 92.0495 0.48
93.0574 C6H7N+ 1 93.0573 0.96
94.0415 C6H6O+ 1 94.0413 1.53
94.0652 C6H8N+ 1 94.0651 0.36
95.0492 C6H7O+ 1 95.0491 0.62
96.0444 C5H6NO+ 1 96.0444 -0.11
101.0386 C8H5+ 1 101.0386 -0.07
102.0338 C7H4N+ 1 102.0338 0.04
102.0464 C8H6+ 1 102.0464 -0.11
103.0543 C8H7+ 1 103.0542 1.2
104.0495 C7H6N+ 1 104.0495 0.52
105.0448 C6H5N2+ 1 105.0447 0.62
106.0289 C6H4NO+ 1 106.0287 1.22
113.0385 C9H5+ 1 113.0386 -0.41
115.0544 C9H7+ 1 115.0542 1.25
116.0495 C8H6N+ 1 116.0495 0.47
116.0622 C9H8+ 1 116.0621 1.28
117.0573 C8H7N+ 1 117.0573 0.08
118.0652 C8H8N+ 1 118.0651 0.63
119.0491 C8H7O+ 1 119.0491 -0.68
127.0542 C10H7+ 1 127.0542 0.11
128.0494 C9H6N+ 1 128.0495 -0.36
128.0618 C10H8+ 1 128.0621 -1.81
129.0446 C8H5N2+ 1 129.0447 -0.73
130.0399 C7H4N3+ 1 130.04 -0.26
130.0654 C9H8N+ 1 130.0651 2.11
139.0543 C11H7+ 1 139.0542 0.46
140.0496 C10H6N+ 1 140.0495 0.67
145.0651 C10H9O+ 1 145.0648 2.13
152.062 C12H8+ 1 152.0621 -0.21
154.0649 C11H8N+ 1 154.0651 -1.79
155.0605 C10H7N2+ 1 155.0604 0.55
164.0494 C12H6N+ 1 164.0495 -0.4
166.0651 C12H8N+ 1 166.0651 0.15
167.0729 C12H9N+ 1 167.073 -0.36
169.065 C12H9O+ 1 169.0648 0.94
179.0601 C12H7N2+ 1 179.0604 -1.42
181.0759 C12H9N2+ 1 181.076 -0.85
205.0761 C14H9N2+ 1 205.076 0.12
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0152 28372950 516
51.023 54875664 999
52.0182 645368.4 11
52.0308 487125 8
53.0022 4257891 77
53.0386 7011183 127
53.9975 1356971.4 24
54.0101 103420.8 1
54.0339 692061.1 12
55.0179 2453044.8 44
55.0543 306994.7 5
62.0151 751430.2 13
63.023 5892348.5 107
64.0307 1164824 21
65.0022 2456540 44
65.0386 30433362 554
66.0464 4710612.5 85
67.0417 675412.3 12
67.0542 467534.9 8
67.9893 834433.6 15
68.0131 432315.7 7
68.0495 125295.5 2
68.9971 175769.4 3
74.0151 835380.5 15
75.0229 2689673.5 48
76.0182 352937 6
76.0307 406749.8 7
77.0386 20494724 373
78.0086 381489.1 6
78.0338 1199683.9 21
78.0464 1848704.2 33
79.0417 155891 2
79.0542 820371.6 14
80.0495 644200.1 11
81.0335 755077.1 13
89.0386 3780795 68
90.0465 691308.6 12
91.0417 338516 6
91.0543 6183073 112
92.0257 115148.3 2
92.0495 1875256.1 34
93.0574 2790435.5 50
94.0415 587604.4 10
94.0652 405288.1 7
95.0492 18977672 345
96.0444 624652.2 11
101.0386 125035.1 2
102.0338 320074.3 5
102.0464 501422.4 9
103.0543 745487.5 13
104.0495 1754453.5 31
105.0448 13612348 247
106.0289 82077.6 1
113.0385 459676.4 8
115.0544 1478930.6 26
116.0495 80446.7 1
116.0622 70507.3 1
117.0573 1241423 22
118.0652 1097385.1 19
119.0491 106439 1
127.0542 130492.2 2
128.0494 173654 3
128.0618 316127.5 5
129.0446 359491.9 6
130.0399 290295.2 5
130.0654 755763.2 13
139.0543 942174.4 17
140.0496 1052514.2 19
145.0651 139390.7 2
152.062 159554.6 2
154.0649 154104.2 2
155.0605 293714.2 5
164.0494 127460.6 2
166.0651 479100.9 8
167.0729 115394.8 2
169.065 106134.1 1
179.0601 109328 1
181.0759 290328.7 5
205.0761 76855.8 1
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