ACCESSION: MSBNK-LCSB-LU026805
RECORD_TITLE: Surinabant; 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 268
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10577
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10576
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Surinabant
CH$NAME: 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H23BrCl2N4O
CH$EXACT_MASS: 520.0432
CH$SMILES: CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1
CH$IUPAC: InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
CH$LINK: CHEBI
125484
CH$LINK: PUBCHEM
CID:9849616
CH$LINK: INCHIKEY
HMXDWDSNPRNUKI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8025329
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.203 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 521.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13327241.25
MS$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$SPLASH: splash10-004i-2972000000-02e30dd3576be9da3a6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.23
52.0308 C4H4+ 1 52.0308 0.54
53.0022 C3HO+ 2 53.0022 -0.1
53.0386 C4H5+ 1 53.0386 1.18
54.0338 C3H4N+ 1 54.0338 -0.2
55.0178 C3H3O+ 2 55.0178 -0.22
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.04
57.0448 C2H5N2+ 1 57.0447 0.97
57.07 C4H9+ 1 57.0699 2.81
62.9632 CClO+ 1 62.9632 -0.77
65.0386 C5H5+ 1 65.0386 -0.07
66.0464 C5H6+ 1 66.0464 -0.13
67.0416 C4H5N+ 1 67.0417 -0.04
67.0541 C5H7+ 1 67.0542 -1.33
68.0494 C4H6N+ 1 68.0495 -1.66
70.0651 C4H8N+ 1 70.0651 0.27
74.015 C6H2+ 1 74.0151 -0.77
75.0229 C6H3+ 1 75.0229 -0.45
76.0307 C6H4+ 1 76.0308 -1.07
78.0464 C6H6+ 1 78.0464 -0.03
79.0178 C5H3O+ 2 79.0178 -0.94
80.0257 C5H4O+ 2 80.0257 0.29
80.0495 C5H6N+ 1 80.0495 -0.07
81.0335 C5H5O+ 2 81.0335 -0.24
82.0651 C5H8N+ 1 82.0651 -0.14
84.0808 C5H10N+ 1 84.0808 0.15
84.984 C4H2Cl+ 1 84.984 0.11
85.0885 C5H11N+ 1 85.0886 -0.72
86.0962 C5H12N+ 1 86.0964 -2.18
86.9632 C3ClO+ 2 86.9632 0.26
86.9996 C4H4Cl+ 1 86.9996 -0.19
89.0385 C7H5+ 1 89.0386 -0.31
90.0339 C6H4N+ 1 90.0338 0.43
90.0465 C7H6+ 1 90.0464 0.91
91.0541 C7H7+ 1 91.0542 -1.34
94.0413 C6H6O+ 3 94.0413 -0.09
95.0492 C6H7O+ 3 95.0491 0.42
98.0363 C2H9ClNO+ 3 98.0367 -4.54
98.9996 C5H4Cl+ 1 98.9996 -0.2
99.0917 C5H11N2+ 1 99.0917 -0.04
100.0994 C5H12N2+ 1 100.0995 -0.61
102.0464 C8H6+ 1 102.0464 0.37
103.0541 C8H7+ 1 103.0542 -1
104.0494 C7H6N+ 1 104.0495 -0.78
104.062 C8H8+ 1 104.0621 -0.52
108.0569 C7H8O+ 3 108.057 -0.83
108.984 C6H2Cl+ 1 108.984 0.3
112.979 C5H2ClO+ 3 112.9789 1.39
114.0464 C9H6+ 1 114.0464 0.34
115.0542 C9H7+ 2 115.0542 0.04
116.0621 C9H8+ 2 116.0621 0.01
117.0572 C8H7N+ 1 117.0573 -0.45
117.07 C9H9+ 1 117.0699 0.63
118.0653 C8H8N+ 1 118.0651 1.27
120.9607 C4H3Cl2+ 1 120.9606 0.59
122.9997 C7H4Cl+ 1 122.9996 0.71
123.9949 C6H3ClN+ 2 123.9949 0.76
125.0027 C6H4ClN+ 2 125.0027 -0.01
126.0105 C6H5ClN+ 3 126.0105 0.26
126.0464 C10H6+ 2 126.0464 0
126.9945 C6H4ClO+ 3 126.9945 -0.39
127.0417 C9H5N+ 2 127.0417 0.11
127.0543 C10H7+ 2 127.0542 0.39
128.0023 C6H5ClO+ 4 128.0023 -0.06
128.0494 C9H6N+ 2 128.0495 -0.28
128.062 C10H8+ 2 128.0621 -0.18
129.0104 C6H6ClO+ 3 129.0102 1.73
129.0575 C9H7N+ 2 129.0573 1.4
129.0699 C10H9+ 2 129.0699 -0.04
130.0652 C9H8N+ 2 130.0651 0.24
130.9491 C4H4Br+ 1 130.9491 -0.27
132.0571 C9H8O+ 3 132.057 0.79
132.9606 C5H3Cl2+ 1 132.9606 0.02
135.0319 C4H8ClN2O+ 4 135.032 -0.54
136.0073 C8H5Cl+ 2 136.0074 -0.75
138.011 C7H5ClN+ 2 138.0105 3.31
139.0059 C6H4ClN2+ 3 139.0058 1.24
139.0543 C11H7+ 2 139.0542 0.6
140.0494 C10H6N+ 2 140.0495 -0.35
141.0573 C10H7N+ 2 141.0573 -0.32
141.0699 C11H9+ 2 141.0699 -0.02
142.0053 C6H5ClNO+ 4 142.0054 -0.52
142.0652 C10H8N+ 2 142.0651 0.55
143.073 C10H9N+ 2 143.073 0.04
144.0572 C10H8O+ 3 144.057 1.58
144.9606 C6H3Cl2+ 1 144.9606 -0.5
145.0051 C3H9Cl2NO+ 4 145.0056 -2.93
145.0648 C10H9O+ 3 145.0648 0.01
145.9685 C6H4Cl2+ 1 145.9685 0.04
146.0601 C9H8NO+ 3 146.06 0.46
149.0153 C9H6Cl+ 3 149.0153 0.05
150.0107 C8H5ClN+ 3 150.0105 1.61
150.0232 C9H7Cl+ 3 150.0231 0.88
151.0183 C8H6ClN+ 3 151.0183 -0.1
152.0137 C7H5ClN2+ 4 152.0136 0.94
152.0262 C8H7ClN+ 3 152.0262 0.22
152.0495 C11H6N+ 2 152.0495 0.28
153.0343 C8H8ClN+ 3 153.034 1.94
153.0573 C11H7N+ 2 153.0573 -0.1
154.0651 C11H8N+ 2 154.0651 -0.38
154.949 C6H4Br+ 1 154.9491 -0.51
155.0008 C6H4ClN2O+ 3 155.0007 0.65
155.0603 C10H7N2+ 3 155.0604 -0.44
157.0524 C10H7NO+ 4 157.0522 1
158.0601 C10H8NO+ 4 158.06 0.15
158.944 C5H4BrO+ 3 158.944 -0.08
158.9763 C7H5Cl2+ 2 158.9763 -0.03
159.0208 C4H11Cl2NO+ 4 159.0212 -2.53
159.9715 C6H4Cl2N+ 2 159.9715 0.1
160.9793 C6H5Cl2N+ 3 160.9794 -0.26
161.9639 C6H4Cl2O+ 3 161.9634 3.38
162.0107 C9H5ClN+ 4 162.0105 1.04
162.9712 C6H5Cl2O+ 3 162.9712 -0.18
164.0262 C9H7ClN+ 4 164.0262 0.04
166.0526 C11H6N2+ 4 166.0525 0.51
167.0602 C11H7N2+ 3 167.0604 -1.03
168.0571 C9H11ClN+ 4 168.0575 -2.34
168.068 C11H8N2+ 3 168.0682 -1.09
168.9648 C7H6Br+ 1 168.9647 0.22
169.0649 C12H9O+ 4 169.0648 0.57
169.0761 C11H9N2+ 4 169.076 0.55
170.0601 C11H8NO+ 4 170.06 0.33
171.0555 C10H7N2O+ 4 171.0553 1.17
171.9715 C7H4Cl2N+ 2 171.9715 -0.06
172.9597 C6H6BrO+ 3 172.9597 0.06
172.9669 C6H3Cl2N2+ 2 172.9668 0.59
173.964 C7H4Cl2O+ 3 173.9634 3.6
174.0106 C10H5ClN+ 5 174.0105 0.55
175.0184 C10H6ClN+ 5 175.0183 0.3
176.026 C10H7ClN+ 5 176.0262 -0.72
177.034 C10H8ClN+ 5 177.034 0.25
177.0568 C13H7N+ 2 177.0573 -2.55
177.9818 C6H6Cl2NO+ 3 177.9821 -1.62
180.9648 C8H6Br+ 1 180.9647 0.39
181.0522 C12H7NO+ 4 181.0522 0.15
181.9599 C7H5BrN+ 1 181.96 -0.24
182.9553 C6H4BrN2+ 2 182.9552 0.29
183.9522 C4H8BrClN+ 3 183.9523 -0.66
183.9716 C8H4Cl2N+ 2 183.9715 0.56
184.9671 C7H3Cl2N2+ 2 184.9668 1.91
184.9795 C8H5Cl2N+ 3 184.9794 0.74
185.0712 C11H9N2O+ 4 185.0709 1.23
186.9825 C7H5Cl2N2+ 3 186.9824 0.22
188.003 C8H8Cl2N+ 4 188.0028 0.95
189.0216 C10H6ClN2+ 5 189.0214 1.27
189.0701 C15H9+ 5 189.0699 1.37
190.0652 C14H8N+ 4 190.0651 0.59
190.0774 C15H10+ 5 190.0777 -1.59
191.0734 C14H9N+ 4 191.073 2.53
192.965 C9H6Br+ 3 192.9647 1.16
193.96 C8H5BrN+ 1 193.96 0.02
195.9716 C9H4Cl2N+ 3 195.9715 0.55
197.9871 C9H6Cl2N+ 4 197.9872 -0.26
199.0312 C13H8Cl+ 6 199.0309 1.33
201.0213 C11H6ClN2+ 5 201.0214 -0.27
201.0577 C15H7N+ 4 201.0573 2.03
202.0292 C11H7ClN2+ 5 202.0292 -0.09
203.037 C11H8ClN2+ 5 203.0371 -0.37
203.0735 C15H9N+ 4 203.073 2.51
204.0209 C11H7ClNO+ 4 204.0211 -0.69
204.0809 C15H10N+ 4 204.0808 0.51
204.9648 C10H6Br+ 3 204.9647 0.34
205.96 C9H5BrN+ 2 205.96 0.16
205.972 C10H7Br+ 3 205.9726 -2.6
207.976 C9H7BrN+ 2 207.9756 1.97
209.9873 C10H6Cl2N+ 5 209.9872 0.56
212.0264 C13H7ClN+ 6 212.0262 1.29
213.0428 C6H13Cl2N3O+ 2 213.043 -0.8
214.065 C16H8N+ 4 214.0651 -0.7
215.0731 C16H9N+ 4 215.073 0.75
216.0686 C15H8N2+ 5 216.0682 1.63
216.0806 C16H10N+ 4 216.0808 -0.64
217.0886 C16H11N+ 3 217.0886 -0.13
219.0325 C8H11Cl2N3+ 4 219.0325 0.36
221.9916 C10H9BrN+ 2 221.9913 1.62
224.0261 C14H7ClN+ 6 224.0262 -0.07
225.0342 C14H8ClN+ 6 225.034 1.11
225.0465 C15H10Cl+ 6 225.0466 -0.13
226.03 C13H7ClN2+ 6 226.0292 3.64
226.0419 C14H9ClN+ 6 226.0418 0.59
227.0608 C16H7N2+ 5 227.0604 1.87
227.0733 C17H9N+ 4 227.073 1.38
228.0684 C16H8N2+ 5 228.0682 0.94
228.0811 C17H10N+ 4 228.0808 1.47
229.0761 C16H9N2+ 5 229.076 0.23
230.0368 C13H9ClNO+ 5 230.0367 0.18
231.9753 C11H7BrN+ 3 231.9756 -1.45
232.971 C10H6BrN2+ 3 232.9709 0.62
237.0341 C15H8ClN+ 6 237.034 0.48
238.0419 C15H9ClN+ 6 238.0418 0.31
239.0373 C14H8ClN2+ 6 239.0371 1.17
241.0752 C17H9N2+ 4 241.076 -3.38
242.0838 C17H10N2+ 5 242.0838 0
243.0917 C17H11N2+ 4 243.0917 0.15
244.0995 C17H12N2+ 4 244.0995 0.05
246.9952 C13H7Cl2N+ 5 246.995 0.89
248.0028 C13H8Cl2N+ 6 248.0028 -0.14
250.0284 C18H4NO+ 6 250.0287 -1.28
250.0419 C16H9ClN+ 7 250.0418 0.49
251.0369 C15H8ClN2+ 6 251.0371 -0.76
251.0496 C16H10ClN+ 7 251.0496 -0.16
252.0574 C16H11ClN+ 6 252.0575 -0.14
259.9708 C12H7BrNO+ 4 259.9706 0.83
261.0107 C14H9Cl2N+ 6 261.0107 0.35
261.0337 C20H5O+ 7 261.0335 0.91
262.0061 C13H8Cl2N2+ 6 262.0059 0.91
263.0369 C16H8ClN2+ 6 263.0371 -0.44
264.0447 C16H9ClN2+ 6 264.0449 -0.7
264.0565 C20H8O+ 6 264.057 -1.76
265.0524 C19H7NO+ 6 265.0522 0.52
272.0028 C15H8Cl2N+ 6 272.0028 0.03
274.0186 C15H10Cl2N+ 7 274.0185 0.4
277.0527 C17H10ClN2+ 6 277.0527 0.05
278.0605 C17H11ClN2+ 5 278.0605 -0.1
278.9847 C11H5Cl2N4O+ 3 278.9835 4.31
279.0684 C17H12ClN2+ 5 279.0684 0.08
285.0106 C16H9Cl2N+ 7 285.0107 -0.03
286.0053 C18H5ClNO+ 5 286.0054 -0.49
286.0205 C6H21BrCl2N2O+ 6 286.0209 -1.42
289.0531 C18H10ClN2+ 6 289.0527 1.29
290.944 C16H4BrO+ 5 290.944 -0.09
291.0319 C17H8ClN2O+ 6 291.032 -0.34
291.9523 C13H8BrClN+ 4 291.9523 -0.02
292.0397 C17H9ClN2O+ 6 292.0398 -0.17
294.9996 C16H10BrN+ 3 294.9991 1.82
296.0338 C13H12Cl2N3O+ 3 296.0352 -4.71
296.997 C19H4ClNO+ 4 296.9976 -2.11
299.0138 C16H9Cl2N2+ 6 299.0137 0.08
305.0474 C18H10ClN2O+ 6 305.0476 -0.72
306.9868 C16H8BrN2+ 4 306.9865 0.83
307.0642 C15H15Cl2N3+ 5 307.0638 1.3
310.0504 C14H14Cl2N3O+ 4 310.0508 -1.35
311.0141 C17H9Cl2N2+ 6 311.0137 1.03
313.0294 C17H11Cl2N2+ 6 313.0294 0.08
315.9525 C15H8BrClN+ 4 315.9523 0.6
321.0023 C17H10BrN2+ 5 321.0022 0.41
322.01 C17H11BrN2+ 5 322.01 0
323.016 C8H20BrCl2N3O+ 7 323.0161 -0.42
325.9134 C13H7BrCl2N+ 3 325.9133 0.08
327.0097 C17H9Cl2N2O+ 5 327.0086 3.27
329.9523 C16H3BrN4+ 5 329.9536 -3.95
330.9767 C16H11BrClN+ 5 330.9758 2.75
341.0244 C18H11Cl2N2O+ 4 341.0243 0.36
342.9633 C16H9BrClN2+ 5 342.9632 0.23
355.9712 C17H10BrClN2+ 5 355.971 0.41
356.9791 C17H11BrClN2+ 5 356.9789 0.63
366.9629 C21H6BrNO+ 5 366.9627 0.37
376.9245 C16H8BrCl2N2+ 4 376.9242 0.79
377.9337 C16H9BrCl2N2+ 5 377.9321 4.39
390.9405 C17H10BrCl2N2+ 5 390.9399 1.65
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
51.023 4984.9 4
52.0308 9715.4 9
53.0022 6667.8 6
53.0386 19138.3 18
54.0338 6222.6 5
55.0178 13594.6 12
55.0542 135295.9 128
56.0495 123976 117
57.0448 5913.6 5
57.07 3700.9 3
62.9632 8328.6 7
65.0386 12923.2 12
66.0464 4076.5 3
67.0416 6870.5 6
67.0541 15677.7 14
68.0494 4036 3
70.0651 12832.6 12
74.015 19117.6 18
75.0229 37244.1 35
76.0307 39876.1 37
78.0464 7153.9 6
79.0178 14169.6 13
80.0257 8220.1 7
80.0495 3191.2 3
81.0335 9051.2 8
82.0651 38072.6 36
84.0808 444559.2 422
84.984 73333.3 69
85.0885 6098.2 5
86.0962 3461.3 3
86.9632 80577.2 76
86.9996 4927.9 4
89.0385 5067.5 4
90.0339 3422.1 3
90.0465 10411 9
91.0541 3948.6 3
94.0413 115105.6 109
95.0492 14796.8 14
98.0363 9825.9 9
98.9996 33518.7 31
99.0917 71733.4 68
100.0994 5709.4 5
102.0464 31385.3 29
103.0541 28685.4 27
104.0494 8688.1 8
104.062 40525.9 38
108.0569 5220.9 4
108.984 180288.6 171
112.979 13678.7 12
114.0464 4277.3 4
115.0542 276221.7 262
116.0621 282364.6 268
117.0572 20084.3 19
117.07 7243 6
118.0653 10880.7 10
120.9607 30779.7 29
122.9997 3373.8 3
123.9949 12158.1 11
125.0027 11326.2 10
126.0105 18617.8 17
126.0464 36841.4 35
126.9945 45441.4 43
127.0417 34152.6 32
127.0543 20793 19
128.0023 73962.8 70
128.0494 16162.8 15
128.062 74596.7 70
129.0104 8137 7
129.0575 10285.1 9
129.0699 9266.6 8
130.0652 13703 13
130.9491 52766.6 50
132.0571 7062.4 6
132.9606 201310.8 191
135.0319 5028.3 4
136.0073 2829.8 2
138.011 3222 3
139.0059 8604 8
139.0543 5327.1 5
140.0494 93064.2 88
141.0573 45589.4 43
141.0699 44744 42
142.0053 5189.1 4
142.0652 72432.8 68
143.073 301342.4 286
144.0572 3654 3
144.9606 119275.1 113
145.0051 17239.3 16
145.0648 68303.6 64
145.9685 11805.3 11
146.0601 5559.2 5
149.0153 74942 71
150.0107 4928.4 4
150.0232 7000.8 6
151.0183 18038.5 17
152.0137 8065.2 7
152.0262 10171.1 9
152.0495 4368.6 4
153.0343 16069.7 15
153.0573 239705.1 227
154.0651 276646.2 262
154.949 46425.7 44
155.0008 9239.3 8
155.0603 96855.2 92
157.0524 9520.6 9
158.0601 3740 3
158.944 4650.1 4
158.9763 9094.4 8
159.0208 8238.3 7
159.9715 345150.4 328
160.9793 126576.9 120
161.9639 5160.4 4
162.0107 5346.2 5
162.9712 99627.9 94
164.0262 4739.5 4
166.0526 12225.5 11
167.0602 14641.4 13
168.0571 4010.2 3
168.068 32325 30
168.9648 42098.7 40
169.0649 10165.6 9
169.0761 36680.1 34
170.0601 11572 10
171.0555 11443.8 10
171.9715 119279.4 113
172.9597 193332.1 183
172.9669 624912.8 593
173.964 6380.5 6
174.0106 42467.8 40
175.0184 33027.6 31
176.026 7927.6 7
177.034 73202.3 69
177.0568 22537.1 21
177.9818 5428.2 5
180.9648 13245.6 12
181.0522 13312.8 12
181.9599 68576.1 65
182.9553 511265.2 485
183.9522 4237 4
183.9716 4250.5 4
184.9671 6173 5
184.9795 19314.2 18
185.0712 16129.2 15
186.9825 15974 15
188.003 16880.8 16
189.0216 3281 3
189.0701 14636.8 13
190.0652 3654.1 3
190.0774 4247.7 4
191.0734 8251.6 7
192.965 10081.6 9
193.96 28121.6 26
195.9716 41785.2 39
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//
