ACCESSION: MSBNK-LCSB-LU113502
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1135
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9293
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9291
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Suxibuzone
CH$NAME: 4-[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methoxy]-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H26N2O6
CH$EXACT_MASS: 438.1791
CH$SMILES: CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
CH$LINK: CAS
28277-71-6
CH$LINK: CHEBI
32173
CH$LINK: KEGG
D01289
CH$LINK: PUBCHEM
CID:5362
CH$LINK: INCHIKEY
ONWXNHPOAGOMTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5169
AC$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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.593 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14218459.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0bt9-0849000000-43fe8a5da2059cec9458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.47
55.0542 C4H7+ 1 55.0542 0.05
69.0335 C4H5O+ 1 69.0335 -0.54
69.0698 C5H9+ 1 69.0699 -0.66
71.0856 C5H11+ 1 71.0855 0.68
73.0284 C3H5O2+ 1 73.0284 -0.44
77.0389 C6H5+ 1 77.0386 4.64
81.0699 C6H9+ 1 81.0699 0.31
83.0855 C6H11+ 1 83.0855 -0.23
92.0495 C6H6N+ 1 92.0495 0.26
93.0575 C6H7N+ 1 93.0573 2.49
94.0652 C6H8N+ 1 94.0651 0.3
95.0492 C6H7O+ 1 95.0491 0.14
97.0648 C6H9O+ 1 97.0648 -0.35
99.0805 C6H11O+ 1 99.0804 0.18
101.0233 C4H5O3+ 1 101.0233 0.26
104.0494 C7H6N+ 1 104.0495 -0.54
106.065 C7H8N+ 1 106.0651 -1.46
109.0648 C7H9O+ 1 109.0648 -0.07
111.0442 C6H7O2+ 1 111.0441 1.12
111.0805 C7H11O+ 1 111.0804 0.63
115.039 C5H7O3+ 1 115.039 0.11
118.0651 C8H8N+ 1 118.0651 -0.45
119.0339 C4H7O4+ 1 119.0339 0.39
120.0444 C7H6NO+ 1 120.0444 -0.31
120.0808 C8H10N+ 1 120.0808 -0.06
130.0651 C9H8N+ 1 130.0651 -0.18
131.073 C9H9N+ 1 131.073 0.65
132.0444 C8H6NO+ 1 132.0444 0.27
132.0809 C9H10N+ 1 132.0808 1.13
134.0601 C8H8NO+ 1 134.06 0.31
139.0753 C8H11O2+ 1 139.0754 -0.23
144.0809 C10H10N+ 1 144.0808 1.02
146.06 C9H8NO+ 1 146.06 -0.06
146.0962 C10H12N+ 1 146.0964 -1.68
147.0678 C9H9NO+ 1 147.0679 -0.56
148.0756 C9H10NO+ 1 148.0757 -0.33
148.112 C10H14N+ 1 148.1121 -0.49
150.055 C8H8NO2+ 1 150.055 0.27
158.0602 C10H8NO+ 1 158.06 0.7
160.0759 C10H10NO+ 1 160.0757 1.29
160.1121 C11H14N+ 1 160.1121 -0.09
162.1276 C11H16N+ 1 162.1277 -0.53
164.0706 C9H10NO2+ 1 164.0706 -0.02
168.0808 C12H10N+ 1 168.0808 0.38
172.112 C12H14N+ 1 172.1121 -0.36
173.1201 C12H15N+ 1 173.1199 1.06
174.0549 C10H8NO2+ 1 174.055 -0.23
174.1277 C12H16N+ 1 174.1277 -0.24
184.1122 C13H14N+ 1 184.1121 0.84
185.1074 C12H13N2+ 1 185.1073 0.54
186.0915 C12H12NO+ 1 186.0913 0.92
188.107 C12H14NO+ 2 188.107 0.06
190.1227 C12H16NO+ 2 190.1226 0.26
195.0918 C13H11N2+ 2 195.0917 0.48
200.107 C13H14NO+ 2 200.107 0.02
202.1227 C13H16NO+ 2 202.1226 0.07
206.1174 C12H16NO2+ 2 206.1176 -0.67
208.0994 C14H12N2+ 2 208.0995 -0.25
209.1073 C14H13N2+ 2 209.1073 -0.07
211.0866 C13H11N2O+ 2 211.0866 0.1
216.102 C13H14NO2+ 2 216.1019 0.55
218.1172 C13H16NO2+ 2 218.1176 -1.7
221.1072 C15H13N2+ 2 221.1073 -0.42
223.0868 C14H11N2O+ 2 223.0866 0.77
223.1229 C15H15N2+ 2 223.123 -0.29
228.1018 C14H14NO2+ 2 228.1019 -0.55
237.1025 C15H13N2O+ 2 237.1022 0.97
239.117 C15H15N2O+ 2 239.1179 -3.58
251.1541 C17H19N2+ 2 251.1543 -0.73
253.0972 C15H13N2O2+ 2 253.0972 0.05
261.1024 C17H13N2O+ 2 261.1022 0.54
265.0975 C16H13N2O2+ 3 265.0972 1.35
265.1703 C18H21N2+ 2 265.1699 1.28
267.1128 C16H15N2O2+ 2 267.1128 0.01
275.1541 C19H19N2+ 2 275.1543 -0.77
277.1706 C19H21N2+ 2 277.1699 2.36
279.1492 C18H19N2O+ 2 279.1492 0.01
281.165 C18H21N2O+ 2 281.1648 0.49
291.1487 C19H19N2O+ 2 291.1492 -1.63
293.1648 C19H21N2O+ 2 293.1648 -0.12
303.1491 C20H19N2O+ 2 303.1492 -0.22
309.1599 C19H21N2O2+ 3 309.1598 0.32
321.1599 C20H21N2O2+ 2 321.1598 0.53
339.1705 C20H23N2O3+ 2 339.1703 0.39
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
55.0179 62515.7 14
55.0542 45982.2 10
69.0335 16467.4 3
69.0698 10450.2 2
71.0856 4480.2 1
73.0284 112463.4 26
77.0389 10254.6 2
81.0699 31606.4 7
83.0855 49625.6 11
92.0495 9615.5 2
93.0575 6079 1
94.0652 57260.4 13
95.0492 9379.8 2
97.0648 12349.5 2
99.0805 8913.4 2
101.0233 650783 150
104.0494 63737 14
106.065 22821 5
109.0648 59880 13
111.0442 18050.6 4
111.0805 26159.4 6
115.039 93377.2 21
118.0651 103081.9 23
119.0339 9753 2
120.0444 53566.5 12
120.0808 33186.5 7
130.0651 26517.3 6
131.073 14748.6 3
132.0444 38801.1 8
132.0809 11898.1 2
134.0601 11705.9 2
139.0753 40786.2 9
144.0809 7866.2 1
146.06 201535.2 46
146.0962 18829.4 4
147.0678 4982.7 1
148.0756 24674.9 5
148.112 12347 2
150.055 4425.7 1
158.0602 4525.1 1
160.0759 113364.1 26
160.1121 2205826.8 510
162.1276 179076.5 41
164.0706 7478.9 1
168.0808 17506.4 4
172.112 37105 8
173.1201 5674.6 1
174.0549 30071.6 6
174.1277 74289 17
184.1122 13674.1 3
185.1074 14165.3 3
186.0915 14301.7 3
188.107 133198.8 30
190.1227 78578.4 18
195.0918 15978.4 3
200.107 105797.7 24
202.1227 473164.3 109
206.1174 32843.5 7
208.0994 21823.8 5
209.1073 10428.2 2
211.0866 105274.5 24
216.102 23838.7 5
218.1172 18998.5 4
221.1072 8285.3 1
223.0868 25793.6 5
223.1229 9542.5 2
228.1018 60253.6 13
237.1025 42960.2 9
239.117 14208.3 3
251.1541 73071.7 16
253.0972 60197.7 13
261.1024 11751.5 2
265.0975 26403.1 6
265.1703 24489.9 5
267.1128 890876.2 206
275.1541 37370 8
277.1706 11054.8 2
279.1492 171268.5 39
281.165 67089.6 15
291.1487 4721.1 1
293.1648 197740 45
303.1491 75517.8 17
309.1599 4319210.5 999
321.1599 284531.4 65
339.1705 16587.4 3
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