ACCESSION: MSBNK-LCSB-LU113503
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 45; 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 9265
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9264
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 13342465.75
MS$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$SPLASH: splash10-03di-1910000000-f4da4f872e8e4c74524a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.04
55.0178 C3H3O+ 1 55.0178 0.06
55.0542 C4H7+ 1 55.0542 0.11
57.0698 C4H9+ 1 57.0699 -0.87
65.0385 C5H5+ 1 65.0386 -1.74
67.0542 C5H7+ 1 67.0542 -1.14
69.0334 C4H5O+ 1 69.0335 -1.09
69.0698 C5H9+ 1 69.0699 -0.99
71.0854 C5H11+ 1 71.0855 -1.57
73.0283 C3H5O2+ 1 73.0284 -1.06
77.0387 C6H5+ 1 77.0386 2.07
79.0542 C6H7+ 1 79.0542 -0.47
81.0698 C6H9+ 1 81.0699 -0.34
83.0855 C6H11+ 1 83.0855 -0.87
84.0808 C5H10N+ 1 84.0808 -0.04
87.0441 C4H7O2+ 1 87.0441 0.2
91.0389 C3H7O3+ 1 91.039 -0.31
91.054 C7H7+ 1 91.0542 -2.21
92.0494 C6H6N+ 1 92.0495 -0.32
93.0334 C6H5O+ 1 93.0335 -0.48
93.0573 C6H7N+ 1 93.0573 -0.13
94.0651 C6H8N+ 1 94.0651 -0.11
95.0491 C6H7O+ 1 95.0491 -0.5
97.0648 C6H9O+ 1 97.0648 -0.19
99.0806 C6H11O+ 1 99.0804 1.18
101.0233 C4H5O3+ 1 101.0233 -0.12
104.0494 C7H6N+ 1 104.0495 -0.62
105.0335 C7H5O+ 1 105.0335 0.21
105.0448 C6H5N2+ 1 105.0447 0.9
105.0545 C4H9O3+ 1 105.0546 -1.5
105.0699 C8H9+ 1 105.0699 0.42
106.0651 C7H8N+ 1 106.0651 -0.38
109.0648 C7H9O+ 1 109.0648 -0.28
111.044 C6H7O2+ 1 111.0441 -0.26
111.0805 C7H11O+ 1 111.0804 0.9
115.0389 C5H7O3+ 1 115.039 -0.36
117.0569 C8H7N+ 1 117.0573 -3.81
117.0699 C9H9+ 1 117.0699 -0.06
118.065 C8H8N+ 1 118.0651 -0.64
119.034 C4H7O4+ 1 119.0339 0.83
119.0731 C8H9N+ 1 119.073 1.19
120.0443 C7H6NO+ 1 120.0444 -0.37
120.0807 C8H10N+ 1 120.0808 -0.31
123.0439 C7H7O2+ 1 123.0441 -0.97
125.0597 C7H9O2+ 1 125.0597 0.25
130.0651 C9H8N+ 1 130.0651 -0.3
131.0729 C9H9N+ 1 131.073 -0.05
132.0443 C8H6NO+ 1 132.0444 -0.42
132.0808 C9H10N+ 1 132.0808 -0.02
133.0521 C8H7NO+ 1 133.0522 -0.97
134.06 C8H8NO+ 1 134.06 -0.6
139.0754 C8H11O2+ 1 139.0754 -0.01
143.073 C10H9N+ 1 143.073 0.05
143.0855 C11H11+ 1 143.0855 -0.5
144.0443 C9H6NO+ 1 144.0444 -0.83
144.0807 C10H10N+ 1 144.0808 -0.25
145.0886 C10H11N+ 1 145.0886 0.29
145.101 C11H13+ 1 145.1012 -0.99
146.06 C9H8NO+ 1 146.06 -0.47
147.0678 C9H9NO+ 1 147.0679 -0.56
148.0392 C8H6NO2+ 1 148.0393 -0.48
148.0756 C9H10NO+ 1 148.0757 -0.85
148.112 C10H14N+ 1 148.1121 -0.49
150.0546 C8H8NO2+ 1 150.055 -2.37
158.0602 C10H8NO+ 1 158.06 0.8
158.0962 C11H12N+ 1 158.0964 -1.38
159.0681 C10H9NO+ 1 159.0679 1.38
159.104 C11H13N+ 1 159.1043 -1.36
160.112 C11H14N+ 1 160.1121 -0.57
162.0548 C9H8NO2+ 1 162.055 -0.81
162.1276 C11H16N+ 1 162.1277 -0.91
164.0704 C9H10NO2+ 2 164.0706 -1.51
168.0806 C12H10N+ 1 168.0808 -0.8
170.0963 C12H12N+ 2 170.0964 -0.94
172.0757 C11H10NO+ 1 172.0757 -0.23
172.112 C12H14N+ 2 172.1121 -0.72
173.0835 C11H11NO+ 1 173.0835 -0.3
173.1193 C12H15N+ 2 173.1199 -3.61
174.0549 C10H8NO2+ 1 174.055 -0.32
174.1275 C12H16N+ 2 174.1277 -1.38
175.0626 C10H9NO2+ 2 175.0628 -0.91
180.0806 C13H10N+ 2 180.0808 -0.74
182.0958 C13H12N+ 2 182.0964 -3.29
183.0916 C12H11N2+ 2 183.0917 -0.16
184.0757 C12H10NO+ 2 184.0757 -0.1
184.1116 C13H14N+ 2 184.1121 -2.55
185.0838 C12H11NO+ 1 185.0835 1.56
185.1073 C12H13N2+ 2 185.1073 -0.2
186.091 C12H12NO+ 2 186.0913 -1.7
187.099 C12H13NO+ 2 187.0992 -0.86
188.1069 C12H14NO+ 2 188.107 -0.51
190.1225 C12H16NO+ 2 190.1226 -0.7
195.0918 C13H11N2+ 2 195.0917 0.8
198.0915 C13H12NO+ 2 198.0913 0.58
200.1069 C13H14NO+ 2 200.107 -0.59
202.1226 C13H16NO+ 2 202.1226 -0.23
206.1178 C12H16NO2+ 2 206.1176 0.96
207.0918 C14H11N2+ 2 207.0917 0.68
208.0994 C14H12N2+ 2 208.0995 -0.39
209.1072 C14H13N2+ 2 209.1073 -0.8
211.0865 C13H11N2O+ 2 211.0866 -0.48
216.1019 C13H14NO2+ 2 216.1019 -0.01
218.1172 C13H16NO2+ 2 218.1176 -1.49
219.0917 C15H11N2+ 2 219.0917 0.21
221.1069 C15H13N2+ 2 221.1073 -1.94
223.0865 C14H11N2O+ 2 223.0866 -0.46
223.1227 C15H15N2+ 2 223.123 -1.18
228.1018 C14H14NO2+ 2 228.1019 -0.42
233.1073 C16H13N2+ 2 233.1073 -0.01
234.0793 C15H10N2O+ 2 234.0788 2.33
235.0863 C15H11N2O+ 2 235.0866 -1.16
236.0947 C15H12N2O+ 2 236.0944 1.2
237.102 C15H13N2O+ 2 237.1022 -1.09
239.1186 C15H15N2O+ 2 239.1179 2.86
245.107 C17H13N2+ 2 245.1073 -1.4
247.0862 C16H11N2O+ 2 247.0866 -1.67
249.1016 C16H13N2O+ 2 249.1022 -2.71
251.1542 C17H19N2+ 2 251.1543 -0.49
253.0969 C15H13N2O2+ 2 253.0972 -1.15
261.1017 C17H13N2O+ 2 261.1022 -1.91
261.1385 C18H17N2+ 2 261.1386 -0.66
265.1698 C18H21N2+ 2 265.1699 -0.44
267.1127 C16H15N2O2+ 2 267.1128 -0.33
275.1545 C19H19N2+ 2 275.1543 0.89
279.1491 C18H19N2O+ 2 279.1492 -0.43
281.1648 C18H21N2O+ 2 281.1648 -0.06
291.1491 C19H19N2O+ 2 291.1492 -0.27
293.1649 C19H21N2O+ 2 293.1648 0.19
303.1503 C20H19N2O+ 2 303.1492 3.6
309.1597 C19H21N2O2+ 3 309.1598 -0.07
321.1603 C20H21N2O2+ 2 321.1598 1.58
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
53.0386 12214.8 3
55.0178 267914.4 70
55.0542 98397.7 26
57.0698 27010.1 7
65.0385 34935.1 9
67.0542 20307.2 5
69.0334 13854 3
69.0698 66962.8 17
71.0854 26979.6 7
73.0283 406761.9 107
77.0387 18892.5 4
79.0542 41964.8 11
81.0698 104752.6 27
83.0855 31630.5 8
84.0808 12769.1 3
87.0441 5888 1
91.0389 9123.2 2
91.054 16636.1 4
92.0494 51776.4 13
93.0334 18461.7 4
93.0573 28639 7
94.0651 264775.8 69
95.0491 104210.2 27
97.0648 98425.1 26
99.0806 4664.8 1
101.0233 650072.3 171
104.0494 343517.5 90
105.0335 11325.4 2
105.0448 11522.9 3
105.0545 3987.3 1
105.0699 3807.9 1
106.0651 243321.5 64
109.0648 65240.9 17
111.044 59372.9 15
111.0805 6389.2 1
115.0389 85123.8 22
117.0569 14802.7 3
117.0699 4045.3 1
118.065 411729.8 108
119.034 7881.6 2
119.0731 6233.8 1
120.0443 184588.1 48
120.0807 133479.6 35
123.0439 16346.2 4
125.0597 10610.2 2
130.0651 142531.8 37
131.0729 111390.2 29
132.0443 171353.5 45
132.0808 71409.1 18
133.0521 25417.6 6
134.06 115307.3 30
139.0754 21184.8 5
143.073 10652.9 2
143.0855 9309.4 2
144.0443 6334.1 1
144.0807 39146.8 10
145.0886 25713.9 6
145.101 19503.8 5
146.06 569956.4 150
147.0678 13684.7 3
148.0392 6367.1 1
148.0756 60099.8 15
148.112 31817.5 8
150.0546 17366.8 4
158.0602 20341.6 5
158.0962 18829.5 4
159.0681 13292.9 3
159.104 5707.5 1
160.112 3780655.8 999
162.0548 50955.7 13
162.1276 687078.5 181
164.0704 5269.7 1
168.0806 27710.7 7
170.0963 5347.8 1
172.0757 10594 2
172.112 104756.2 27
173.0835 10159.1 2
173.1193 13308.9 3
174.0549 169344.9 44
174.1275 48224.5 12
175.0626 9001.9 2
180.0806 7410.4 1
182.0958 4504 1
183.0916 4684.3 1
184.0757 4045.1 1
184.1116 13164.5 3
185.0838 5094.5 1
185.1073 5316.9 1
186.091 15169.5 4
187.099 10407.9 2
188.1069 176871.4 46
190.1225 185796.3 49
195.0918 27300.5 7
198.0915 7866.3 2
200.1069 89104.9 23
202.1226 86755.9 22
206.1178 23481.2 6
207.0918 20343.1 5
208.0994 119704.5 31
209.1072 50847.4 13
211.0865 227804.4 60
216.1019 31777.7 8
218.1172 8494.5 2
219.0917 10594.9 2
221.1069 13202.3 3
223.0865 12287.6 3
223.1227 10986.4 2
228.1018 7887.2 2
233.1073 4429.2 1
234.0793 5480.7 1
235.0863 10030.2 2
236.0947 4817.1 1
237.102 73985.7 19
239.1186 8663.9 2
245.107 6924.8 1
247.0862 5493.9 1
249.1016 5728.1 1
251.1542 152770.8 40
253.0969 8367.1 2
261.1017 9154.4 2
261.1385 5085.5 1
265.1698 18790.2 4
267.1127 88560.6 23
275.1545 16637.9 4
279.1491 30182.5 7
281.1648 21616.8 5
291.1491 5266.6 1
293.1649 22438 5
303.1503 8409.4 2
309.1597 564445.4 149
321.1603 5041.6 1
//
