ACCESSION: MSBNK-LCSB-LU113505
RECORD_TITLE: Suxibuzone; LC-ESI-QFT; MS2; CE: 75; 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 9211
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9206
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 12488939.5
MS$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$SPLASH: splash10-114j-5900000000-5af5f8ed47e5c6667a99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.97
53.0023 C3HO+ 1 53.0022 1.42
53.0386 C4H5+ 1 53.0386 1.33
53.9975 C2NO+ 1 53.9974 2.01
55.0179 C3H3O+ 1 55.0178 1.1
55.0543 C4H7+ 1 55.0542 1.22
57.0699 C4H9+ 1 57.0699 0.87
65.0386 C5H5+ 1 65.0386 0.37
66.0465 C5H6+ 1 66.0464 0.76
67.0542 C5H7+ 1 67.0542 0.12
68.9972 C3HO2+ 1 68.9971 0.8
69.0334 C4H5O+ 1 69.0335 -1.09
69.0699 C5H9+ 1 69.0699 -0.1
71.0856 C5H11+ 1 71.0855 1
73.0284 C3H5O2+ 1 73.0284 0.09
77.0385 C6H5+ 1 77.0386 -1
78.0464 C6H6+ 1 78.0464 -0.05
79.0543 C6H7+ 1 79.0542 0.4
80.0494 C5H6N+ 1 80.0495 -0.66
81.0335 C5H5O+ 1 81.0335 0.7
81.07 C6H9+ 1 81.0699 0.97
82.0651 C5H8N+ 1 82.0651 -0.06
83.0127 C4H3O2+ 1 83.0128 -0.12
84.0808 C5H10N+ 1 84.0808 0.86
87.0442 C4H7O2+ 1 87.0441 1.52
89.0386 C7H5+ 1 89.0386 0.19
91.0391 C3H7O3+ 1 91.039 1.11
91.0543 C7H7+ 1 91.0542 0.89
92.0495 C6H6N+ 1 92.0495 0.76
93.0336 C6H5O+ 1 93.0335 1.24
93.0574 C6H7N+ 1 93.0573 1.18
93.07 C7H9+ 1 93.0699 1.4
94.0414 C6H6O+ 1 94.0413 0.52
94.0652 C6H8N+ 1 94.0651 1.03
95.0492 C6H7O+ 1 95.0491 0.79
97.0649 C6H9O+ 1 97.0648 1.07
101.0234 C4H5O3+ 1 101.0233 1.17
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.63
105.0337 C7H5O+ 1 105.0335 2.02
105.0448 C6H5N2+ 1 105.0447 0.83
105.07 C8H9+ 1 105.0699 0.78
106.0652 C7H8N+ 1 106.0651 0.55
107.049 C7H7O+ 1 107.0491 -0.86
109.0648 C7H9O+ 1 109.0648 -0.14
110.0602 C6H8NO+ 1 110.06 1.73
111.0441 C6H7O2+ 1 111.0441 0.71
115.0392 C5H7O3+ 1 115.039 1.7
115.0543 C9H7+ 1 115.0542 0.93
116.0496 C8H6N+ 1 116.0495 1.05
116.0621 C9H8+ 1 116.0621 0.76
117.0573 C8H7N+ 1 117.0573 0.36
117.07 C9H9+ 1 117.0699 1.44
118.0652 C8H8N+ 1 118.0651 0.46
119.0731 C8H9N+ 1 119.073 1.13
120.0445 C7H6NO+ 1 120.0444 0.58
120.0809 C8H10N+ 1 120.0808 0.64
122.06 C7H8NO+ 1 122.06 -0.11
124.0758 C7H10NO+ 1 124.0757 0.62
125.0598 C7H9O2+ 1 125.0597 0.93
128.0496 C9H6N+ 1 128.0495 0.6
128.0618 C10H8+ 1 128.0621 -1.92
129.0449 C8H5N2+ 1 129.0447 1
129.0701 C10H9+ 1 129.0699 1.9
130.0653 C9H8N+ 1 130.0651 1.11
131.0608 C8H7N2+ 1 131.0604 3
131.073 C9H9N+ 1 131.073 0.65
132.0445 C8H6NO+ 1 132.0444 0.62
132.0809 C9H10N+ 1 132.0808 0.78
133.0399 C7H5N2O+ 1 133.0396 2.15
133.0522 C8H7NO+ 1 133.0522 0.18
134.0477 C7H6N2O+ 1 134.0475 1.81
134.0601 C8H8NO+ 1 134.06 0.08
142.0651 C10H8N+ 1 142.0651 -0.29
143.073 C10H9N+ 1 143.073 0.58
143.0857 C11H11+ 1 143.0855 1.09
144.0448 C9H6NO+ 1 144.0444 2.77
144.0809 C10H10N+ 1 144.0808 0.7
145.076 C9H9N2+ 1 145.076 -0.11
145.0887 C10H11N+ 1 145.0886 0.71
145.1015 C11H13+ 1 145.1012 2.27
146.0601 C9H8NO+ 1 146.06 0.57
147.0682 C9H9NO+ 1 147.0679 2.35
148.0759 C9H10NO+ 1 148.0757 1.22
148.1123 C10H14N+ 1 148.1121 1.67
154.0652 C11H8N+ 1 154.0651 0.3
156.0444 C10H6NO+ 1 156.0444 -0.2
156.081 C11H10N+ 1 156.0808 1.21
157.0887 C11H11N+ 1 157.0886 0.44
158.06 C10H8NO+ 1 158.06 0.02
158.0967 C11H12N+ 1 158.0964 1.61
159.0681 C10H9NO+ 1 159.0679 1.19
160.076 C10H10NO+ 1 160.0757 2.15
160.1122 C11H14N+ 1 160.1121 0.67
162.0549 C9H8NO2+ 1 162.055 -0.15
162.1279 C11H16N+ 1 162.1277 0.78
165.07 C13H9+ 1 165.0699 0.78
166.0655 C12H8N+ 1 166.0651 2.37
167.073 C12H9N+ 1 167.073 0.55
168.0809 C12H10N+ 1 168.0808 1.01
169.0888 C12H11N+ 1 169.0886 1.11
170.0603 C11H8NO+ 1 170.06 1.62
170.0966 C12H12N+ 1 170.0964 0.77
172.076 C11H10NO+ 1 172.0757 1.99
172.1124 C12H14N+ 1 172.1121 1.68
173.0708 C10H9N2O+ 2 173.0709 -0.99
173.0838 C11H11NO+ 1 173.0835 1.73
174.0551 C10H8NO2+ 1 174.055 0.65
180.0811 C13H10N+ 1 180.0808 1.72
182.0841 C12H10N2+ 1 182.0838 1.5
182.0967 C13H12N+ 1 182.0964 1.74
183.0918 C12H11N2+ 1 183.0917 0.43
184.0757 C12H10NO+ 2 184.0757 0.23
186.0913 C12H12NO+ 2 186.0913 -0.06
188.1065 C12H14NO+ 2 188.107 -2.78
190.1232 C12H16NO+ 1 190.1226 2.99
194.06 C13H8NO+ 2 194.06 -0.22
194.0839 C13H10N2+ 2 194.0838 0.07
195.0919 C13H11N2+ 2 195.0917 0.95
198.0917 C13H12NO+ 1 198.0913 1.97
204.0809 C15H10N+ 2 204.0808 0.37
205.0764 C14H9N2+ 2 205.076 1.82
206.0838 C14H10N2+ 2 206.0838 -0.16
207.0918 C14H11N2+ 2 207.0917 0.68
208.0998 C14H12N2+ 2 208.0995 1.29
209.1073 C14H13N2+ 2 209.1073 0.08
211.0868 C13H11N2O+ 2 211.0866 0.9
219.0919 C15H11N2+ 2 219.0917 1.11
221.1072 C15H13N2+ 2 221.1073 -0.63
232.1001 C16H12N2+ 2 232.0995 2.59
233.1076 C16H13N2+ 2 233.1073 1.03
234.0789 C15H10N2O+ 2 234.0788 0.7
235.0869 C15H11N2O+ 2 235.0866 1.38
245.1074 C17H13N2+ 2 245.1073 0.41
247.0864 C16H11N2O+ 2 247.0866 -0.62
251.1545 C17H19N2+ 2 251.1543 0.73
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
51.0231 4968.8 3
53.0023 27330.8 20
53.0386 199806.5 153
53.9975 3733 2
55.0179 650457.3 499
55.0543 107708.9 82
57.0699 183337.2 140
65.0386 251791.4 193
66.0465 5119.2 3
67.0542 95393.2 73
68.9972 5826.8 4
69.0334 5717.4 4
69.0699 51513.5 39
71.0856 3560.8 2
73.0284 560836.8 430
77.0385 56570.3 43
78.0464 9075 6
79.0543 162687.1 124
80.0494 4797.9 3
81.0335 19392.1 14
81.07 96956 74
82.0651 3222.1 2
83.0127 5211.9 4
84.0808 6907.9 5
87.0442 7445.4 5
89.0386 3750.8 2
91.0391 14399.4 11
91.0543 81115 62
92.0495 294256.4 225
93.0336 14320.3 10
93.0574 65630.2 50
93.07 5448.1 4
94.0414 25802 19
94.0652 360414.7 276
95.0492 589791.8 452
97.0649 37206.3 28
101.0234 143222.3 109
103.0543 33360.5 25
104.0495 1301133.4 999
105.0337 53873.6 41
105.0448 225365.4 173
105.07 15834.1 12
106.0652 571770.4 439
107.049 4180.7 3
109.0648 16124.6 12
110.0602 3733.7 2
111.0441 51075.3 39
115.0392 17714.3 13
115.0543 21713.7 16
116.0496 12885.2 9
116.0621 5939.8 4
117.0573 62065.7 47
117.07 15043.5 11
118.0652 455548.5 349
119.0731 68439.3 52
120.0445 143525.2 110
120.0809 91397.4 70
122.06 2668.1 2
124.0758 6320.5 4
125.0598 5084.5 3
128.0496 97804.9 75
128.0618 12942.4 9
129.0449 4021.7 3
129.0701 5433 4
130.0653 376734.2 289
131.0608 21240.4 16
131.073 106954.6 82
132.0445 179836.7 138
132.0809 99164.3 76
133.0399 24247.5 18
133.0522 72081.4 55
134.0477 3607.6 2
134.0601 70373.8 54
142.0651 14379.1 11
143.073 35145.6 26
143.0857 6231.6 4
144.0448 12532.1 9
144.0809 79536.3 61
145.076 7886.9 6
145.0887 76140.4 58
145.1015 5030.2 3
146.0601 309902.2 237
147.0682 4088.8 3
148.0759 5158.9 3
148.1123 9624.9 7
154.0652 6324.2 4
156.0444 13261.5 10
156.081 10369.3 7
157.0887 9857 7
158.06 19388.2 14
158.0967 17514 13
159.0681 12345.8 9
160.076 44707 34
160.1122 837742.4 643
162.0549 46763.5 35
162.1279 47641.6 36
165.07 3596.8 2
166.0655 17410.9 13
167.073 37792.2 29
168.0809 32916.8 25
169.0888 5479.7 4
170.0603 4937.2 3
170.0966 5446.3 4
172.076 15642.7 12
172.1124 11361.7 8
173.0708 3510.1 2
173.0838 4882.4 3
174.0551 64573.1 49
180.0811 18418.5 14
182.0841 39882.6 30
182.0967 4433.6 3
183.0918 6364.2 4
184.0757 8905.9 6
186.0913 5117.8 3
188.1065 5701.5 4
190.1232 3594.1 2
194.06 13525.2 10
194.0839 3073.8 2
195.0919 28460.5 21
198.0917 2848.2 2
204.0809 6056.9 4
205.0764 2650.6 2
206.0838 10780.9 8
207.0918 144581.2 111
208.0998 61926.4 47
209.1073 27640.9 21
211.0868 48601 37
219.0919 10687.4 8
221.1072 12500.5 9
232.1001 6307.4 4
233.1076 4071.4 3
234.0789 9529.1 7
235.0869 7242.7 5
245.1074 11582.8 8
247.0864 3979.7 3
251.1545 7662.6 5
//
