ACCESSION: MSBNK-LCSB-LU113506
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 90; 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_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9123
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9121
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 90
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$CHROMATOGRAPHY: RETENTION_TIME 17.579 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11810926.25
MS$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$SPLASH: splash10-0pba-9800000000-beddbfc3854b033f3d95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.35
51.023 C4H3+ 1 51.0229 0.56
53.0022 C3HO+ 1 53.0022 0.62
53.0386 C4H5+ 1 53.0386 0.75
53.9975 C2NO+ 1 53.9974 1.37
55.0179 C3H3O+ 1 55.0178 0.54
55.0543 C4H7+ 1 55.0542 0.45
57.0699 C4H9+ 1 57.0699 0.53
65.0386 C5H5+ 1 65.0386 -0.2
66.0463 C5H6+ 1 66.0464 -0.84
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 -0.11
68.9971 C3HO2+ 1 68.9971 0.48
69.0698 C5H9+ 1 69.0699 -0.64
73.0284 C3H5O2+ 1 73.0284 -0.46
74.0965 C4H12N+ 1 74.0964 0.62
77.0385 C6H5+ 1 77.0386 -0.59
78.0464 C6H6+ 1 78.0464 0.1
79.0542 C6H7+ 1 79.0542 -0.15
80.0496 C5H6N+ 1 80.0495 1.38
81.0335 C5H5O+ 1 81.0335 -0.02
81.0699 C6H9+ 1 81.0699 0.54
87.044 C4H7O2+ 1 87.0441 -0.19
91.0392 C3H7O3+ 1 91.039 1.99
91.0543 C7H7+ 1 91.0542 0.35
92.0495 C6H6N+ 1 92.0495 0.14
93.0335 C6H5O+ 1 93.0335 0.47
93.0573 C6H7N+ 1 93.0573 0.4
94.0415 C6H6O+ 1 94.0413 1.46
94.0652 C6H8N+ 1 94.0651 0.43
95.0492 C6H7O+ 1 95.0491 0.19
97.0648 C6H9O+ 1 97.0648 0.49
101.0234 C4H5O3+ 1 101.0233 0.31
103.0542 C8H7+ 1 103.0542 0.18
104.0495 C7H6N+ 1 104.0495 0.02
105.0337 C7H5O+ 1 105.0335 1.93
105.0447 C6H5N2+ 1 105.0447 0.16
106.0651 C7H8N+ 1 106.0651 0.1
107.0493 C7H7O+ 1 107.0491 1.91
107.0602 C6H7N2+ 1 107.0604 -1.47
109.0649 C7H9O+ 1 109.0648 1.18
111.044 C6H7O2+ 1 111.0441 -0.13
115.0391 C5H7O3+ 1 115.039 1.23
115.0543 C9H7+ 1 115.0542 0.86
116.0496 C8H6N+ 1 116.0495 0.71
117.0573 C8H7N+ 1 117.0573 -0.11
117.0697 C9H9+ 1 117.0699 -1.24
118.0651 C8H8N+ 1 118.0651 0
119.073 C8H9N+ 1 119.073 0.29
120.0444 C7H6NO+ 1 120.0444 0.2
120.0807 C8H10N+ 1 120.0808 -0.57
124.0758 C7H10NO+ 1 124.0757 0.67
125.0601 C7H9O2+ 1 125.0597 3.42
128.0495 C9H6N+ 1 128.0495 0.12
128.0618 C10H8+ 1 128.0621 -2.05
129.0699 C10H9+ 1 129.0699 -0.12
130.0652 C9H8N+ 1 130.0651 0.51
131.0604 C8H7N2+ 1 131.0604 0.54
131.073 C9H9N+ 1 131.073 0.29
132.0444 C8H6NO+ 1 132.0444 0.14
132.0808 C9H10N+ 1 132.0808 -0.04
133.0397 C7H5N2O+ 1 133.0396 0.64
133.0521 C8H7NO+ 1 133.0522 -0.53
134.06 C8H8NO+ 1 134.06 -0.39
142.0651 C10H8N+ 1 142.0651 0.15
143.073 C10H9N+ 1 143.073 0.28
143.0858 C11H11+ 1 143.0855 1.65
144.0445 C9H6NO+ 1 144.0444 0.57
144.0808 C10H10N+ 1 144.0808 -0.02
145.076 C9H9N2+ 1 145.076 -0.08
145.0885 C10H11N+ 1 145.0886 -0.84
146.0601 C9H8NO+ 1 146.06 0.08
154.0654 C11H8N+ 1 154.0651 1.67
155.0603 C10H7N2+ 1 155.0604 -0.76
156.0444 C10H6NO+ 1 156.0444 -0.21
156.0809 C11H10N+ 1 156.0808 0.62
157.0882 C11H11N+ 2 157.0886 -2.28
158.0599 C10H8NO+ 1 158.06 -0.84
158.0966 C11H12N+ 1 158.0964 1.33
159.0679 C10H9NO+ 1 159.0679 0.05
160.0759 C10H10NO+ 1 160.0757 1.31
160.1121 C11H14N+ 1 160.1121 0.11
162.0551 C9H8NO2+ 1 162.055 1.2
162.1277 C11H16N+ 1 162.1277 -0.42
164.0704 C9H10NO2+ 2 164.0706 -1.48
165.0699 C13H9+ 1 165.0699 -0.01
166.0653 C12H8N+ 1 166.0651 0.94
167.0731 C12H9N+ 1 167.073 0.68
168.0807 C12H10N+ 1 168.0808 -0.58
169.0889 C12H11N+ 1 169.0886 1.7
170.0602 C11H8NO+ 1 170.06 1.04
170.0971 C12H12N+ 1 170.0964 4.13
172.0755 C11H10NO+ 2 172.0757 -1.15
174.0553 C10H8NO2+ 1 174.055 2.01
180.0807 C13H10N+ 2 180.0808 -0.34
182.084 C12H10N2+ 1 182.0838 0.64
183.0918 C12H11N2+ 1 183.0917 0.48
184.076 C12H10NO+ 1 184.0757 1.7
193.0766 C13H9N2+ 1 193.076 2.8
193.0882 C14H11N+ 2 193.0886 -1.88
194.0609 C13H8NO+ 1 194.06 4.34
195.0919 C13H11N2+ 2 195.0917 1.1
206.084 C14H10N2+ 2 206.0838 0.95
207.0918 C14H11N2+ 2 207.0917 0.67
208.099 C14H12N2+ 2 208.0995 -2.46
209.1076 C14H13N2+ 2 209.1073 1.16
211.0868 C13H11N2O+ 2 211.0866 0.88
219.092 C15H11N2+ 2 219.0917 1.35
221.1078 C15H13N2+ 2 221.1073 1.94
245.107 C17H13N2+ 2 245.1073 -1.37
247.0863 C16H11N2O+ 2 247.0866 -1.1
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
50.0152 7595.9 8
51.023 6432.7 6
53.0022 36891.5 39
53.0386 303716.8 325
53.9975 5618.4 6
55.0179 545284.6 585
55.0543 80242.3 86
57.0699 130714.5 140
65.0386 326509.9 350
66.0463 9092.1 9
67.0542 96325.8 103
68.0495 3103.5 3
68.9971 5006.8 5
69.0698 21134.5 22
73.0284 362818.5 389
74.0965 3437.8 3
77.0385 104534.6 112
78.0464 19966.7 21
79.0542 178016.4 191
80.0496 8052.8 8
81.0335 29692.3 31
81.0699 51020.4 54
87.044 5682.7 6
91.0392 8852.1 9
91.0543 124504.6 133
92.0495 259407.6 278
93.0335 6996.6 7
93.0573 74282.4 79
94.0415 32920.7 35
94.0652 257192.9 276
95.0492 930905.6 999
97.0648 7752.3 8
101.0234 43296.6 46
103.0542 47986.3 51
104.0495 782666 839
105.0337 41433.6 44
105.0447 344426.7 369
106.0651 381142.8 409
107.0493 3686.3 3
107.0602 2729.4 2
109.0649 9999.2 10
111.044 27621.1 29
115.0391 4863.8 5
115.0543 34813.9 37
116.0496 19245.9 20
117.0573 83807.5 89
117.0697 11920.4 12
118.0651 297778.8 319
119.073 39742.4 42
120.0444 79098.5 84
120.0807 37230.6 39
124.0758 6774.8 7
125.0601 2724.8 2
128.0495 119084.1 127
128.0618 21392.8 22
129.0699 8179 8
130.0652 318588.4 341
131.0604 28812.3 30
131.073 46313.1 49
132.0444 116533.7 125
132.0808 47829.2 51
133.0397 15106.9 16
133.0521 65754 70
134.06 32618 35
142.0651 10530.4 11
143.073 34326.6 36
143.0858 4254.7 4
144.0445 12597 13
144.0808 73504.4 78
145.076 7223.5 7
145.0885 33985.8 36
146.0601 155356.5 166
154.0654 4832 5
155.0603 3751.4 4
156.0444 6891.6 7
156.0809 13309.9 14
157.0882 3730.4 4
158.0599 13478.4 14
158.0966 11246.8 12
159.0679 5353.7 5
160.0759 20213.3 21
160.1121 141315.6 151
162.0551 15522.2 16
162.1277 3603 3
164.0704 2593.6 2
165.0699 5629.4 6
166.0653 20230.3 21
167.0731 51681 55
168.0807 16360.8 17
169.0889 3403.7 3
170.0602 8054.9 8
170.0971 2719.5 2
172.0755 5504.6 5
174.0553 12249.4 13
180.0807 25782.5 27
182.084 39600.2 42
183.0918 5278.3 5
184.076 7172.6 7
193.0766 4777.6 5
193.0882 3638.4 3
194.0609 3801.9 4
195.0919 10948.8 11
206.084 23910.8 25
207.0918 125591.1 134
208.099 15287.8 16
209.1076 7333.7 7
211.0868 5590.7 5
219.092 8701.9 9
221.1078 7269.1 7
245.107 5326.1 5
247.0863 3666.6 3
//
