ACCESSION: MSBNK-LCSB-LU026804
RECORD_TITLE: Surinabant; 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 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 10604
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10602
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 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$CHROMATOGRAPHY: RETENTION_TIME 20.203 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 13392386.25
MS$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$SPLASH: splash10-004i-2598000000-27278be169ca7ee8d2ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0308 C4H4+ 1 52.0308 1.72
53.0386 C4H5+ 1 53.0386 0.32
54.0338 C3H4N+ 1 54.0338 0.3
55.0543 C4H7+ 1 55.0542 0.46
56.0495 C3H6N+ 1 56.0495 0.24
57.0447 C2H5N2+ 1 57.0447 -0.16
66.0337 C4H4N+ 1 66.0338 -2.4
67.0417 C4H5N+ 1 67.0417 0.42
67.0542 C5H7+ 1 67.0542 -0.76
68.0496 C4H6N+ 1 68.0495 1.14
69.0573 C4H7N+ 1 69.0573 0.42
70.0651 C4H8N+ 1 70.0651 0.16
75.0229 C6H3+ 1 75.0229 0.26
79.0179 C5H3O+ 2 79.0178 0.41
80.0256 C5H4O+ 2 80.0257 -0.66
81.0332 C5H5O+ 3 81.0335 -3.25
82.0651 C5H8N+ 1 82.0651 0.23
84.0808 C5H10N+ 1 84.0808 0.15
84.9839 C4H2Cl+ 1 84.984 -1.06
85.0885 C5H11N+ 1 85.0886 -1.62
86.0964 C5H12N+ 1 86.0964 0.21
86.9633 C3ClO+ 2 86.9632 1.05
86.9995 C4H4Cl+ 1 86.9996 -1.33
94.0413 C6H6O+ 3 94.0413 0.23
98.9996 C5H4Cl+ 1 98.9996 0.1
99.0917 C5H11N2+ 1 99.0917 0.04
100.0994 C5H12N2+ 1 100.0995 -1.22
102.0464 C8H6+ 1 102.0464 -0.16
103.0542 C8H7+ 1 103.0542 -0.63
104.0494 C7H6N+ 1 104.0495 -0.71
104.062 C8H8+ 1 104.0621 -0.52
108.9842 C6H2Cl+ 1 108.984 2.19
115.0543 C9H7+ 1 115.0542 0.24
116.0621 C9H8+ 2 116.0621 0.01
117.0575 C8H7N+ 1 117.0573 2.02
118.0653 C8H8N+ 1 118.0651 1.27
120.9608 C4H3Cl2+ 1 120.9606 1.47
126.0105 C6H5ClN+ 3 126.0105 0.08
126.0466 C10H6+ 2 126.0464 1.27
126.9944 C6H4ClO+ 3 126.9945 -0.57
127.0416 C9H5N+ 2 127.0417 -0.01
127.0544 C10H7+ 2 127.0542 1.41
128.0023 C6H5ClO+ 4 128.0023 -0.42
128.0499 C9H6N+ 1 128.0495 3.53
128.062 C10H8+ 2 128.0621 -0.42
129.0575 C9H7N+ 2 129.0573 1.52
129.0698 C10H9+ 2 129.0699 -0.51
130.0649 C9H8N+ 2 130.0651 -1.99
130.949 C4H4Br+ 1 130.9491 -0.97
132.9607 C5H3Cl2+ 1 132.9606 0.37
140.0494 C10H6N+ 2 140.0495 -0.35
141.0572 C10H7N+ 2 141.0573 -0.54
141.0699 C11H9+ 2 141.0699 -0.02
142.0054 C6H5ClNO+ 4 142.0054 -0.3
142.0651 C10H8N+ 2 142.0651 0.02
143.073 C10H9N+ 2 143.073 0.25
144.0568 C10H8O+ 3 144.057 -1.07
144.9603 C6H3Cl2+ 1 144.9606 -2.18
145.0649 C10H9O+ 3 145.0648 0.53
145.9685 C6H4Cl2+ 1 145.9685 0.25
146.0601 C9H8NO+ 3 146.06 0.25
149.0153 C9H6Cl+ 3 149.0153 0.05
150.0229 C9H7Cl+ 3 150.0231 -1.15
151.0182 C8H6ClN+ 3 151.0183 -0.7
152.0143 C7H5ClN2+ 3 152.0136 4.76
152.0263 C8H7ClN+ 3 152.0262 0.83
153.0339 C8H8ClN+ 3 153.034 -0.66
153.0573 C11H7N+ 2 153.0573 0.1
154.0651 C11H8N+ 2 154.0651 0.12
154.9491 C6H4Br+ 1 154.9491 -0.12
155.0603 C10H7N2+ 3 155.0604 -0.73
157.0523 C10H7NO+ 4 157.0522 0.42
158.0598 C10H8NO+ 3 158.06 -1.3
158.9762 C7H5Cl2+ 2 158.9763 -0.41
159.9716 C6H4Cl2N+ 2 159.9715 0.2
160.9794 C6H5Cl2N+ 3 160.9794 0.03
162.9711 C6H5Cl2O+ 3 162.9712 -0.65
164.0013 C7H3ClN3+ 4 164.001 2.12
164.0261 C9H7ClN+ 4 164.0262 -0.24
166.0524 C11H6N2+ 3 166.0525 -0.68
167.0603 C11H7N2+ 4 167.0604 -0.3
168.0683 C11H8N2+ 4 168.0682 0.36
168.9648 C7H6Br+ 1 168.9647 0.22
169.065 C12H9O+ 4 169.0648 1.02
169.0759 C11H9N2+ 4 169.076 -0.53
170.0601 C11H8NO+ 4 170.06 0.06
171.0676 C11H9NO+ 4 171.0679 -1.43
171.9715 C7H4Cl2N+ 2 171.9715 -0.06
172.9595 C6H6BrO+ 3 172.9597 -0.73
172.9669 C6H3Cl2N2+ 2 172.9668 0.41
174.0105 C10H5ClN+ 5 174.0105 -0.15
175.0184 C10H6ClN+ 5 175.0183 0.65
176.0263 C10H7ClN+ 5 176.0262 0.92
177.0339 C10H8ClN+ 5 177.034 -0.36
180.965 C8H6Br+ 1 180.9647 1.41
181.0523 C12H7NO+ 4 181.0522 0.24
181.96 C7H5BrN+ 1 181.96 -0.08
182.0602 C12H8NO+ 4 182.06 0.84
182.9553 C6H4BrN2+ 2 182.9552 0.13
184.9796 C8H5Cl2N+ 3 184.9794 1.4
185.047 C8H10ClN2O+ 4 185.0476 -3.51
185.0712 C11H9N2O+ 4 185.0709 1.15
185.9875 C8H6Cl2N+ 3 185.9872 1.82
186.9824 C7H5Cl2N2+ 3 186.9824 -0.11
188.0029 C8H8Cl2N+ 4 188.0028 0.14
192.9646 C9H6Br+ 2 192.9647 -0.5
193.9603 C8H5BrN+ 1 193.96 1.83
195.9717 C9H4Cl2N+ 3 195.9715 0.7
197.9871 C9H6Cl2N+ 4 197.9872 -0.18
201.0216 C11H6ClN2+ 5 201.0214 0.79
202.0292 C11H7ClN2+ 5 202.0292 -0.02
203.0369 C11H8ClN2+ 5 203.0371 -0.52
204.021 C11H7ClNO+ 4 204.0211 -0.46
204.9649 C10H6Br+ 3 204.9647 0.64
205.9605 C9H5BrN+ 2 205.96 2.53
205.9723 C10H7Br+ 2 205.9726 -1.49
206.9803 C10H8Br+ 2 206.9804 -0.35
207.9758 C9H7BrN+ 2 207.9756 0.57
209.9873 C10H6Cl2N+ 5 209.9872 0.48
211.0186 C13H6ClN+ 6 211.0183 1.13
213.0421 C6H13Cl2N3O+ 2 213.043 -4.31
216.0806 C16H10N+ 4 216.0808 -0.86
217.0886 C16H11N+ 3 217.0886 0.16
221.991 C10H9BrN+ 3 221.9913 -1.27
225.0465 C15H10Cl+ 6 225.0466 -0.19
227.0731 C17H9N+ 4 227.073 0.78
227.9976 C10H8Cl2NO+ 5 227.9977 -0.58
228.0686 C16H8N2+ 5 228.0682 1.75
229.0761 C16H9N2+ 5 229.076 0.23
230.0365 C13H9ClNO+ 5 230.0367 -1.02
231.9754 C11H7BrN+ 3 231.9756 -0.92
232.9716 C10H6BrN2+ 3 232.9709 3.11
236.9981 C11H7Cl2N2+ 4 236.9981 -0.12
238.0418 C15H9ClN+ 6 238.0418 0.18
241.0762 C17H9N2+ 5 241.076 0.93
242.0837 C17H10N2+ 5 242.0838 -0.76
243.0918 C17H11N2+ 4 243.0917 0.34
244.0996 C17H12N2+ 4 244.0995 0.36
248.003 C13H8Cl2N+ 6 248.0028 0.78
250.0282 C18H4NO+ 5 250.0287 -2.19
251.0377 C15H8ClN2+ 7 251.0371 2.64
251.0497 C16H10ClN+ 7 251.0496 0.14
252.0574 C16H11ClN+ 6 252.0575 -0.02
261.0106 C14H9Cl2N+ 6 261.0107 -0.23
261.0336 C20H5O+ 7 261.0335 0.44
262.0059 C13H8Cl2N2+ 5 262.0059 0.09
262.0429 C8H15BrN4O+ 6 262.0424 1.95
263.0371 C16H8ClN2+ 6 263.0371 0.03
264.0444 C19H6NO+ 6 264.0444 0.22
264.0579 C8H17BrN4O+ 6 264.058 -0.57
264.9928 C12H7Cl2N2O+ 2 264.993 -0.91
265.0519 C19H7NO+ 6 265.0522 -1.21
265.0653 C17H12ClN+ 6 265.0653 -0.06
272.0028 C15H8Cl2N+ 6 272.0028 -0.08
274.0187 C15H10Cl2N+ 7 274.0185 0.73
276.0448 C17H9ClN2+ 6 276.0449 -0.14
277.0527 C17H10ClN2+ 6 277.0527 0.16
278.0606 C17H11ClN2+ 5 278.0605 0.12
279.0684 C17H12ClN2+ 5 279.0684 0.08
286.005 C18H5ClNO+ 5 286.0054 -1.56
286.02 C6H21BrCl2N2O+ 7 286.0209 -3.02
287.0266 C16H11Cl2N+ 7 287.0263 0.85
289.0532 C18H10ClN2+ 6 289.0527 1.71
290.9438 C16H4BrO+ 5 290.944 -0.72
291.0312 C17H8ClN2O+ 6 291.032 -2.65
291.9526 C13H8BrClN+ 4 291.9523 1.03
292.0398 C17H9ClN2O+ 6 292.0398 -0.06
294.9991 C16H10BrN+ 4 294.9991 0.06
298.0208 C7H21BrCl2N2O+ 6 298.0209 -0.37
299.0138 C16H9Cl2N2+ 6 299.0137 0.08
304.9601 C14H9BrClN+ 5 304.9601 -0.28
305.0478 C18H10ClN2O+ 7 305.0476 0.68
306.0553 C18H11ClN2O+ 4 306.0554 -0.46
306.9858 C16H8BrN2+ 5 306.9865 -2.35
307.0632 C18H12ClN2O+ 4 307.0633 -0.29
310.0501 C14H14Cl2N3O+ 3 310.0508 -2.43
311.0144 C17H9Cl2N2+ 6 311.0137 2.21
312.0214 C17H10Cl2N2+ 6 312.0216 -0.47
313.0294 C17H11Cl2N2+ 6 313.0294 0.08
314.0372 C17H12Cl2N2+ 6 314.0372 -0.15
315.9524 C15H8BrClN+ 5 315.9523 0.12
321.0019 C17H10BrN2+ 5 321.0022 -0.92
322.0102 C17H11BrN2+ 5 322.01 0.66
323.0166 C8H20BrCl2N3O+ 6 323.0161 1.47
324.022 C18H10Cl2N2+ 6 324.0216 1.4
325.9134 C13H7BrCl2N+ 3 325.9133 0.27
327.0088 C17H9Cl2N2O+ 4 327.0086 0.47
329.9552 C15H8BrClN2+ 5 329.9554 -0.62
330.9768 C16H11BrClN+ 5 330.9758 3.12
341.0243 C18H11Cl2N2O+ 4 341.0243 -0.09
342.0322 C18H12Cl2N2O+ 4 342.0321 0.24
342.9634 C16H9BrClN2+ 5 342.9632 0.59
346.0265 C23H7ClN2+ 4 346.0292 -7.88
351.9292 C15H9BrCl2N+ 4 351.929 0.55
355.9712 C17H10BrClN2+ 5 355.971 0.32
356.979 C17H11BrClN2+ 5 356.9789 0.37
357.9871 C17H12BrClN2+ 5 357.9867 1.19
365.9461 C16H11BrCl2N+ 6 365.9446 3.92
366.9626 C21H6BrNO+ 6 366.9627 -0.38
370.9587 C14H12BrCl2N3+ 4 370.9586 0.27
375.9294 C17H9BrCl2N+ 4 375.929 1.14
376.9243 C16H8BrCl2N2+ 4 376.9242 0.14
377.9322 C16H9BrCl2N2+ 4 377.9321 0.27
384.9746 C15H14BrCl2N3+ 4 384.9743 0.85
390.9407 C17H10BrCl2N2+ 5 390.9399 2.19
392.9558 C17H12BrCl2N2+ 4 392.9555 0.64
420.9508 C18H12BrCl2N2O+ 2 420.9505 0.88
438.9613 C23H14BrCl2+ 1 438.965 -8.61
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
52.0308 3602.4 1
53.0386 16861.6 8
54.0338 13252.3 6
55.0543 129638.2 65
56.0495 122863.4 61
57.0447 3085.6 1
66.0337 3198.5 1
67.0417 4760.9 2
67.0542 9052.7 4
68.0496 4206.8 2
69.0573 3143.4 1
70.0651 9696.8 4
75.0229 4713.7 2
79.0179 3905.5 1
80.0256 5411 2
81.0332 3317.2 1
82.0651 49842.4 25
84.0808 620644.8 312
84.9839 17460.1 8
85.0885 14375.7 7
86.0964 4973.2 2
86.9633 4984.1 2
86.9995 5094.4 2
94.0413 33721.8 16
98.9996 7129.2 3
99.0917 133657.1 67
100.0994 10436.3 5
102.0464 11417.5 5
103.0542 8497.9 4
104.0494 4663.3 2
104.062 22841.3 11
108.9842 9449.7 4
115.0543 65541.1 32
116.0621 137433.5 69
117.0575 8414.9 4
118.0653 3455.3 1
120.9608 5938.4 2
126.0105 6690 3
126.0466 8880.9 4
126.9944 8927.3 4
127.0416 11342.2 5
127.0544 5117.7 2
128.0023 13714.6 6
128.0499 3718.6 1
128.062 52398.6 26
129.0575 8823.2 4
129.0698 5883 2
130.0649 17491.5 8
130.949 17147.3 8
132.9607 46861.8 23
140.0494 25749.3 12
141.0572 20691 10
141.0699 25476.2 12
142.0054 3667.5 1
142.0651 31466.2 15
143.073 279431.2 140
144.0568 5587.3 2
144.9603 17228.4 8
145.0649 13883.6 6
145.9685 5376.2 2
146.0601 7309.1 3
149.0153 26931.7 13
150.0229 7414.9 3
151.0182 8454.8 4
152.0143 3484.1 1
152.0263 3247 1
153.0339 8952.3 4
153.0573 167480.2 84
154.0651 425940.4 214
154.9491 13260.1 6
155.0603 28007.9 14
157.0523 4971 2
158.0598 12422.5 6
158.9762 7624.8 3
159.9716 456173.6 229
160.9794 172157.3 86
162.9711 18779.8 9
164.0013 5355.1 2
164.0261 6087.7 3
166.0524 4953.8 2
167.0603 4433.6 2
168.0683 19741.8 9
168.9648 32642.1 16
169.065 25310.3 12
169.0759 61673.6 31
170.0601 9033.6 4
171.0676 9094.5 4
171.9715 94472.9 47
172.9595 72352.3 36
172.9669 176660.4 88
174.0105 26630.7 13
175.0184 30979.7 15
176.0263 4403.3 2
177.0339 76366.3 38
180.965 23097.3 11
181.0523 51443.7 25
181.96 40452 20
182.0602 38495.2 19
182.9553 196859.9 99
184.9796 6919.5 3
185.047 3788.7 1
185.0712 5414 2
185.9875 5010.6 2
186.9824 24939.1 12
188.0029 31401.9 15
192.9646 9831.1 4
193.9603 16286.3 8
195.9717 20852.4 10
197.9871 58835.1 29
201.0216 7433.4 3
202.0292 32410.2 16
203.0369 12957.8 6
204.021 6542.1 3
204.9649 6635.5 3
205.9605 5513.1 2
205.9723 5938.4 2
206.9803 7382.9 3
207.9758 28099.1 14
209.9873 13256 6
211.0186 2879.4 1
213.0421 11650.8 5
216.0806 22923.7 11
217.0886 286671.9 144
221.991 20982.4 10
225.0465 17957.3 9
227.0731 5966.8 3
227.9976 18708.3 9
228.0686 6912.5 3
229.0761 35016.6 17
230.0365 5416.6 2
231.9754 38489.7 19
232.9716 4872.4 2
236.9981 89224.4 44
238.0418 21835.3 10
241.0762 3253.9 1
242.0837 53118.9 26
243.0918 80674.4 40
244.0996 119948 60
248.003 57342.6 28
250.0282 4227.9 2
251.0377 5304.3 2
251.0497 93986.8 47
252.0574 523184.8 263
261.0106 26083.7 13
261.0336 5488.1 2
262.0059 4942.9 2
262.0429 15902.9 8
263.0371 67533 33
264.0444 139712.7 70
264.0579 24387.4 12
264.9928 9789.6 4
265.0519 9463.6 4
265.0653 42985.9 21
272.0028 32619.4 16
274.0187 15218.5 7
276.0448 7921.6 3
277.0527 212417 106
278.0606 610148.7 307
279.0684 965713.8 485
286.005 15420.8 7
286.02 49330.6 24
287.0266 309093.3 155
289.0532 29887.3 15
290.9438 4248.6 2
291.0312 5522.4 2
291.9526 23347.6 11
292.0398 109350.9 55
294.9991 4807.5 2
298.0208 9752 4
299.0138 879795.5 442
304.9601 31531.7 15
305.0478 6136.9 3
306.0553 6404.9 3
306.9858 5508.1 2
307.0632 55376.6 27
310.0501 5065.6 2
311.0144 3068.6 1
312.0214 47665.9 23
313.0294 1508860.5 759
314.0372 33872.4 17
315.9524 7203 3
321.0019 10239 5
322.0102 20706.8 10
323.0166 35493.5 17
324.022 7297.5 3
325.9134 1985354.5 999
327.0088 76355.6 38
329.9552 21372.7 10
330.9768 22807.2 11
341.0243 87334.1 43
342.0322 12213.6 6
342.9634 285465.7 143
346.0265 8972.1 4
351.9292 31636.6 15
355.9712 6821 3
356.979 198498.4 99
357.9871 8712.8 4
365.9461 18400.9 9
366.9626 17193.5 8
370.9587 20673.4 10
375.9294 22551.5 11
376.9243 121613.5 61
377.9322 36249.1 18
384.9746 8508.7 4
390.9407 23922.1 12
392.9558 68435.6 34
420.9508 47962.1 24
438.9613 135042.4 67
//
