ACCESSION: MSBNK-LCSB-LU113504
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 60; 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 9241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9238
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 14597920
MS$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$SPLASH: splash10-0ik9-3900000000-7089c9c6fccbce2d6867
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.2
53.0022 C3HO+ 1 53.0022 -0.23
53.0386 C4H5+ 1 53.0386 0.69
53.9974 C2NO+ 1 53.9974 0.03
55.0179 C3H3O+ 1 55.0178 0.27
55.0542 C4H7+ 1 55.0542 0.18
57.0699 C4H9+ 1 57.0699 0
65.0386 C5H5+ 1 65.0386 -0.33
67.0542 C5H7+ 1 67.0542 -0.79
69.0335 C4H5O+ 1 69.0335 0.24
69.0698 C5H9+ 1 69.0699 -0.66
71.0855 C5H11+ 1 71.0855 -0.82
73.0284 C3H5O2+ 1 73.0284 -0.75
74.0964 C4H12N+ 1 74.0964 -0.3
77.0382 C6H5+ 1 77.0386 -4.47
78.0463 C6H6+ 1 78.0464 -1.32
79.0542 C6H7+ 1 79.0542 -0.66
81.0335 C5H5O+ 1 81.0335 0.61
81.0699 C6H9+ 1 81.0699 -0.16
82.0653 C5H8N+ 1 82.0651 1.61
83.0126 C4H3O2+ 1 83.0128 -1.31
83.0856 C6H11+ 1 83.0855 1.06
84.0808 C5H10N+ 1 84.0808 0.32
87.044 C4H7O2+ 1 87.0441 -0.41
91.0389 C3H7O3+ 1 91.039 -0.9
91.0542 C7H7+ 1 91.0542 -0.45
92.0495 C6H6N+ 1 92.0495 -0.15
93.0336 C6H5O+ 1 93.0335 0.67
93.0573 C6H7N+ 1 93.0573 0.52
93.0699 C7H9+ 1 93.0699 -0.16
94.0651 C6H8N+ 1 94.0651 0.06
95.0491 C6H7O+ 1 95.0491 -0.1
97.0648 C6H9O+ 1 97.0648 -0.03
101.0233 C4H5O3+ 1 101.0233 0.11
103.0543 C8H7+ 1 103.0542 0.5
104.0494 C7H6N+ 1 104.0495 -0.25
105.0336 C7H5O+ 1 105.0335 0.64
105.0447 C6H5N2+ 1 105.0447 0.11
105.0547 C4H9O3+ 1 105.0546 0.97
105.0699 C8H9+ 1 105.0699 0.56
106.0651 C7H8N+ 1 106.0651 -0.17
107.049 C7H7O+ 1 107.0491 -1.14
109.0648 C7H9O+ 1 109.0648 0.21
111.044 C6H7O2+ 1 111.0441 -0.12
115.039 C5H7O3+ 1 115.039 0.17
115.0542 C9H7+ 1 115.0542 -0.4
116.0496 C8H6N+ 1 116.0495 0.98
117.0571 C8H7N+ 1 117.0573 -1.4
117.0698 C9H9+ 1 117.0699 -0.45
118.0651 C8H8N+ 1 118.0651 -0.32
119.034 C4H7O4+ 1 119.0339 0.64
119.073 C8H9N+ 1 119.073 0.04
120.0444 C7H6NO+ 1 120.0444 0.08
120.0808 C8H10N+ 1 120.0808 0.07
122.06 C7H8NO+ 1 122.06 -0.24
123.0441 C7H7O2+ 1 123.0441 0.45
124.0756 C7H10NO+ 1 124.0757 -0.68
125.0597 C7H9O2+ 1 125.0597 0.01
128.0495 C9H6N+ 1 128.0495 0.37
128.062 C10H8+ 1 128.0621 -0.37
129.0698 C10H9+ 1 129.0699 -0.58
130.0651 C9H8N+ 1 130.0651 0.05
131.0606 C8H7N2+ 1 131.0604 1.95
131.073 C9H9N+ 1 131.073 0.07
132.0444 C8H6NO+ 1 132.0444 -0.19
132.0807 C9H10N+ 1 132.0808 -0.26
133.0396 C7H5N2O+ 1 133.0396 -0.03
133.0522 C8H7NO+ 1 133.0522 -0.17
134.06 C8H8NO+ 1 134.06 -0.37
139.0751 C8H11O2+ 1 139.0754 -2.09
141.0696 C11H9+ 1 141.0699 -1.95
142.0651 C10H8N+ 1 142.0651 -0.29
143.0729 C10H9N+ 1 143.073 -0.59
143.0858 C11H11+ 1 143.0855 1.84
144.0445 C9H6NO+ 1 144.0444 0.86
144.0808 C10H10N+ 1 144.0808 0.28
145.0762 C9H9N2+ 1 145.076 1.15
145.0886 C10H11N+ 1 145.0886 -0.34
145.1012 C11H13+ 1 145.1012 -0.05
146.06 C9H8NO+ 1 146.06 -0.16
146.0962 C10H12N+ 1 146.0964 -1.68
147.0679 C9H9NO+ 1 147.0679 -0.04
148.0389 C8H6NO2+ 1 148.0393 -2.85
148.0757 C9H10NO+ 1 148.0757 0.39
148.112 C10H14N+ 1 148.1121 -0.8
152.0708 C8H10NO2+ 1 152.0706 1.41
156.0447 C10H6NO+ 1 156.0444 1.95
156.0806 C11H10N+ 1 156.0808 -1.43
157.0888 C11H11N+ 1 157.0886 1.02
158.0602 C10H8NO+ 1 158.06 1.09
158.0963 C11H12N+ 1 158.0964 -1
159.0681 C10H9NO+ 1 159.0679 1.38
159.104 C11H13N+ 1 159.1043 -1.45
160.112 C11H14N+ 1 160.1121 -0.19
162.0549 C9H8NO2+ 1 162.055 -0.52
162.1276 C11H16N+ 1 162.1277 -0.53
166.0652 C12H8N+ 1 166.0651 0.26
167.0731 C12H9N+ 1 167.073 0.91
168.0806 C12H10N+ 2 168.0808 -0.98
169.0881 C12H11N+ 2 169.0886 -2.68
170.0598 C11H8NO+ 2 170.06 -1.25
170.0963 C12H12N+ 2 170.0964 -1.03
172.0757 C11H10NO+ 1 172.0757 0.22
172.1121 C12H14N+ 1 172.1121 -0.01
173.0836 C11H11NO+ 1 173.0835 0.41
174.0549 C10H8NO2+ 1 174.055 -0.05
174.1278 C12H16N+ 1 174.1277 0.29
175.0624 C10H9NO2+ 2 175.0628 -2.3
180.0808 C13H10N+ 1 180.0808 0.19
182.0838 C12H10N2+ 2 182.0838 -0.17
182.096 C13H12N+ 2 182.0964 -2.28
183.0916 C12H11N2+ 2 183.0917 -0.41
184.0755 C12H10NO+ 2 184.0757 -0.85
184.1118 C13H14N+ 2 184.1121 -1.48
185.0831 C12H11NO+ 2 185.0835 -2.14
186.0913 C12H12NO+ 2 186.0913 0.02
187.0988 C12H13NO+ 2 187.0992 -2.08
188.107 C12H14NO+ 2 188.107 0.22
190.1228 C12H16NO+ 2 190.1226 0.58
194.0598 C13H8NO+ 2 194.06 -1.16
195.0918 C13H11N2+ 2 195.0917 0.48
198.0911 C13H12NO+ 2 198.0913 -1.34
200.1073 C13H14NO+ 1 200.107 1.77
202.1226 C13H16NO+ 2 202.1226 -0.31
204.0806 C15H10N+ 2 204.0808 -0.83
206.0832 C14H10N2+ 2 206.0838 -2.97
207.0916 C14H11N2+ 2 207.0917 -0.13
208.0995 C14H12N2+ 2 208.0995 0.19
209.1072 C14H13N2+ 2 209.1073 -0.73
211.0866 C13H11N2O+ 2 211.0866 -0.12
216.1017 C13H14NO2+ 2 216.1019 -0.86
218.1173 C13H16NO2+ 2 218.1176 -1
219.0918 C15H11N2+ 2 219.0917 0.35
221.1073 C15H13N2+ 2 221.1073 -0.15
223.0864 C14H11N2O+ 2 223.0866 -0.94
224.095 C14H12N2O+ 2 224.0944 2.43
232.0989 C16H12N2+ 2 232.0995 -2.41
233.1076 C16H13N2+ 2 233.1073 1.23
234.0786 C15H10N2O+ 2 234.0788 -0.54
235.0863 C15H11N2O+ 2 235.0866 -1.03
236.0949 C15H12N2O+ 2 236.0944 2.11
237.1023 C15H13N2O+ 2 237.1022 0.07
245.107 C17H13N2+ 2 245.1073 -1.15
247.086 C16H11N2O+ 2 247.0866 -2.41
249.1026 C16H13N2O+ 2 249.1022 1.51
251.1542 C17H19N2+ 2 251.1543 -0.37
309.1596 C19H21N2O2+ 3 309.1598 -0.47
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
51.0229 6289.6 2
53.0022 13083.9 4
53.0386 61037.2 23
53.9974 4107.1 1
55.0179 486800.1 184
55.0542 110564.9 41
57.0699 105193.3 39
65.0386 124240.3 47
67.0542 58621.3 22
69.0335 11502.8 4
69.0698 85289.3 32
71.0855 19908.2 7
73.0284 568717.2 215
74.0964 3904 1
77.0382 34903.2 13
78.0463 4313.5 1
79.0542 113421.7 43
81.0335 7547.8 2
81.0699 125706.8 47
82.0653 3541.7 1
83.0126 6197.9 2
83.0856 6350.8 2
84.0808 12866 4
87.044 6224.2 2
91.0389 13488.5 5
91.0542 41144.9 15
92.0495 181562.8 68
93.0336 20560.3 7
93.0573 56453.4 21
93.0699 5945.7 2
94.0651 382971.7 145
95.0491 284105.7 107
97.0648 80152.4 30
101.0233 358681.7 136
103.0543 15882.6 6
104.0494 987007.8 374
105.0336 33045.9 12
105.0447 73402.6 27
105.0547 5964.1 2
105.0699 5556.2 2
106.0651 539326.6 204
107.049 4195.8 1
109.0648 37132 14
111.044 75273.3 28
115.039 45143.3 17
115.0542 6215.4 2
116.0496 3798.2 1
117.0571 24670 9
117.0698 13321.8 5
118.0651 574410.5 218
119.034 6733.3 2
119.073 49355.6 18
120.0444 224931.1 85
120.0808 137984.5 52
122.06 6227.7 2
123.0441 5444.4 2
124.0756 7517.5 2
125.0597 10847.5 4
128.0495 40883.2 15
128.062 13084.1 4
129.0698 4771.9 1
130.0651 310411.8 117
131.0606 10100.8 3
131.073 160200.2 60
132.0444 213233.6 80
132.0807 124252.9 47
133.0396 16344.3 6
133.0522 62625.7 23
134.06 127591 48
139.0751 3520 1
141.0696 3860.2 1
142.0651 11210.6 4
143.0729 22678 8
143.0858 10991.4 4
144.0445 12815.1 4
144.0808 67119.2 25
145.0762 7914.7 3
145.0886 75789.6 28
145.1012 15859.4 6
146.06 462668.3 175
146.0962 23719 9
147.0679 12429.6 4
148.0389 2884.7 1
148.0757 22400.8 8
148.112 27852.2 10
152.0708 3953.2 1
156.0447 4792 1
156.0806 5274.8 2
157.0888 10698.2 4
158.0602 23731.4 9
158.0963 28789.6 10
159.0681 24501 9
159.104 4972.8 1
160.112 2631615.8 999
162.0549 54486.1 20
162.1276 294277 111
166.0652 7544.5 2
167.0731 16173.5 6
168.0806 37970.6 14
169.0881 6721 2
170.0598 6663.5 2
170.0963 9801.7 3
172.0757 17289.7 6
172.1121 45622.4 17
173.0836 10324 3
174.0549 171872.2 65
174.1278 18095.8 6
175.0624 5559.4 2
180.0808 11757.7 4
182.0838 17578.2 6
182.096 5153.4 1
183.0916 9774.7 3
184.0755 7341.5 2
184.1118 4486.1 1
185.0831 4183.2 1
186.0913 10180.1 3
187.0988 4141.8 1
188.107 35998.8 13
190.1228 29365.1 11
194.0598 15702.2 5
195.0918 50719.7 19
198.0911 5488.7 2
200.1073 17564.8 6
202.1226 9750.9 3
204.0806 3626 1
206.0832 8476.9 3
207.0916 86882.6 32
208.0995 131328.6 49
209.1072 53339.9 20
211.0866 153135.6 58
216.1017 5926.3 2
218.1173 3259.1 1
219.0918 12913 4
221.1073 16422.7 6
223.0864 6333.8 2
224.095 3169.4 1
232.0989 4708.4 1
233.1076 7025.7 2
234.0786 8269.9 3
235.0863 9501.5 3
236.0949 5620.5 2
237.1023 24055.3 9
245.107 8629.5 3
247.086 5259.9 1
249.1026 3822.6 1
251.1542 54951.6 20
309.1596 10119.4 3
//
