ACCESSION: MSBNK-LCSB-LU026803
RECORD_TITLE: Surinabant; LC-ESI-QFT; MS2; CE: 45; 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 10624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10622
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 13385341
MS$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$SPLASH: splash10-002r-2158900000-bbaaaed487903f801c5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.04
54.0339 C3H4N+ 1 54.0338 0.65
55.0542 C4H7+ 1 55.0542 -0.23
56.0495 C3H6N+ 1 56.0495 0.51
67.0542 C5H7+ 1 67.0542 0.04
82.0651 C5H8N+ 1 82.0651 -0.51
84.0808 C5H10N+ 1 84.0808 0.06
85.0884 C5H11N+ 1 85.0886 -1.89
99.0917 C5H11N2+ 1 99.0917 0.11
100.0995 C5H12N2+ 1 100.0995 0.15
115.0541 C9H7+ 2 115.0542 -0.69
116.0621 C9H8+ 2 116.0621 0.07
127.0864 C6H11N2O+ 2 127.0866 -1.28
128.0623 C10H8+ 2 128.0621 1.6
130.0653 C9H8N+ 2 130.0651 1.06
143.073 C10H9N+ 2 143.073 0.57
144.9612 C6H3Cl2+ 1 144.9606 3.71
149.0152 C9H6Cl+ 3 149.0153 -0.46
153.0574 C11H7N+ 2 153.0573 0.6
154.0651 C11H8N+ 2 154.0651 -0.18
158.0603 C10H8NO+ 4 158.06 1.4
159.9715 C6H4Cl2N+ 2 159.9715 -0.09
160.9793 C6H5Cl2N+ 3 160.9794 -0.07
168.0688 C11H8N2+ 4 168.0682 3.35
168.9648 C7H6Br+ 1 168.9647 0.4
169.0648 C12H9O+ 4 169.0648 -0.06
169.0762 C11H9N2+ 4 169.076 0.83
171.0679 C11H9NO+ 4 171.0679 0.44
171.9714 C7H4Cl2N+ 2 171.9715 -0.86
172.9669 C6H3Cl2N2+ 2 172.9668 0.77
175.0184 C10H6ClN+ 5 175.0183 0.65
177.0341 C10H8ClN+ 5 177.034 0.59
180.9646 C8H6Br+ 1 180.9647 -0.7
181.0522 C12H7NO+ 4 181.0522 -0.01
181.9601 C7H5BrN+ 1 181.96 0.68
182.0601 C12H8NO+ 4 182.06 0.26
182.9551 C6H4BrN2+ 2 182.9552 -0.62
185.9876 C8H6Cl2N+ 3 185.9872 1.99
186.9828 C7H5Cl2N2+ 3 186.9824 1.85
188.0033 C8H8Cl2N+ 4 188.0028 2.49
197.9872 C9H6Cl2N+ 4 197.9872 0.21
202.0294 C11H7ClN2+ 5 202.0292 0.89
205.9603 C9H5BrN+ 2 205.96 1.56
206.9806 C10H8Br+ 3 206.9804 1.05
207.9754 C9H7BrN+ 2 207.9756 -1.04
217.0883 C16H11N+ 4 217.0886 -1.46
221.991 C10H9BrN+ 3 221.9913 -1.4
227.9982 C10H8Cl2NO+ 5 227.9977 2.17
231.976 C11H7BrN+ 2 231.9756 1.38
236.998 C11H7Cl2N2+ 4 236.9981 -0.19
243.0922 C17H11N2+ 4 243.0917 2.28
244.0992 C17H12N2+ 4 244.0995 -1.14
252.0575 C16H11ClN+ 6 252.0575 0.04
259.9705 C12H7BrNO+ 4 259.9706 -0.11
261.0107 C14H9Cl2N+ 6 261.0107 0.12
263.0376 C16H8ClN2+ 7 263.0371 2.12
264.0445 C19H6NO+ 6 264.0444 0.56
264.0581 C8H17BrN4O+ 5 264.058 0.24
264.9939 C12H7Cl2N2O+ 4 264.993 3.58
265.0654 C17H12ClN+ 6 265.0653 0.4
272.0027 C15H8Cl2N+ 6 272.0028 -0.42
274.0184 C15H10Cl2N+ 6 274.0185 -0.27
277.0527 C17H10ClN2+ 6 277.0527 0.16
278.0606 C17H11ClN2+ 5 278.0605 0.23
279.0684 C17H12ClN2+ 5 279.0684 0.08
286.0199 C7H16BrClN4O+ 7 286.0191 2.95
287.0264 C16H11Cl2N+ 7 287.0263 0.32
289.0527 C18H10ClN2+ 6 289.0527 0.02
291.9532 C13H8BrClN+ 3 291.9523 3.01
292.0396 C17H9ClN2O+ 6 292.0398 -0.79
298.0205 C7H21BrCl2N2O+ 7 298.0209 -1.19
299.0137 C16H9Cl2N2+ 6 299.0137 -0.22
304.9602 C14H9BrClN+ 4 304.9601 0.32
306.0555 C18H11ClN2O+ 5 306.0554 0.24
307.0633 C18H12ClN2O+ 5 307.0633 0.21
312.0216 C17H10Cl2N2+ 6 312.0216 0.11
313.0294 C17H11Cl2N2+ 6 313.0294 0.08
314.0371 C17H12Cl2N2+ 6 314.0372 -0.44
322.0095 C17H11BrN2+ 5 322.01 -1.61
324.0226 C18H10Cl2N2+ 6 324.0216 3.09
325.9134 C13H7BrCl2N+ 3 325.9133 0.17
327.0086 C17H9Cl2N2O+ 4 327.0086 -0.09
329.9534 C16H3BrN4+ 6 329.9536 -0.35
330.9761 C16H11BrClN+ 6 330.9758 1
341.0245 C18H11Cl2N2O+ 4 341.0243 0.54
342.0321 C18H12Cl2N2O+ 4 342.0321 -0.12
342.9634 C16H9BrClN2+ 5 342.9632 0.41
346.0274 C23H7ClN2+ 5 346.0292 -5.24
351.9296 C15H9BrCl2N+ 4 351.929 1.68
356.9789 C17H11BrClN2+ 5 356.9789 0.12
357.9865 C17H12BrClN2+ 5 357.9867 -0.51
365.9448 C16H11BrCl2N+ 5 365.9446 0.5
370.9591 C14H12BrCl2N3+ 4 370.9586 1.42
375.9294 C17H9BrCl2N+ 4 375.929 0.98
376.9243 C16H8BrCl2N2+ 4 376.9242 0.22
377.9325 C16H9BrCl2N2+ 4 377.9321 1.08
384.9747 C15H14BrCl2N3+ 5 384.9743 1.16
390.9411 C17H10BrCl2N2+ 5 390.9399 2.97
392.9558 C17H12BrCl2N2+ 4 392.9555 0.57
394.9715 C17H14BrCl2N2+ 5 394.9712 0.89
420.9506 C18H12BrCl2N2O+ 2 420.9505 0.37
438.9613 C23H14BrCl2+ 1 438.965 -8.61
440.9651 C23H9BrClN3+ 2 440.9663 -2.6
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
53.0387 8108.8 2
54.0339 5568.1 1
55.0542 79369.2 21
56.0495 97390.2 26
67.0542 12927.3 3
82.0651 44936.8 12
84.0808 949463.9 261
85.0884 9049.1 2
99.0917 178388.6 49
100.0995 7675.1 2
115.0541 4589.3 1
116.0621 11784.2 3
127.0864 4537.1 1
128.0623 13810 3
130.0653 4989.3 1
143.073 77365.2 21
144.9612 3866.5 1
149.0152 4102.5 1
153.0574 28750.9 7
154.0651 181987.9 50
158.0603 12116.5 3
159.9715 132812.8 36
160.9793 104218.1 28
168.0688 6732.4 1
168.9648 8756 2
169.0648 9452.8 2
169.0762 33594.9 9
171.0679 9998.9 2
171.9714 28565.3 7
172.9669 12709 3
175.0184 4687.6 1
177.0341 19784 5
180.9646 6394 1
181.0522 37370.9 10
181.9601 9062.3 2
182.0601 23470 6
182.9551 10209.9 2
185.9876 4959.8 1
186.9828 9846.9 2
188.0033 16340.8 4
197.9872 25358.9 6
202.0294 4627.8 1
205.9603 4240.4 1
206.9806 6044.4 1
207.9754 10245.2 2
217.0883 27461.3 7
221.991 15112.9 4
227.9982 15956.4 4
231.976 22418.4 6
236.998 45808.4 12
243.0922 8766.7 2
244.0992 20105.1 5
252.0575 181609.6 49
259.9705 37765.1 10
261.0107 13110.4 3
263.0376 5864.3 1
264.0445 5738.9 1
264.0581 41043.3 11
264.9939 7952 2
265.0654 84634.4 23
272.0027 9643.3 2
274.0184 5661.2 1
277.0527 38559.3 10
278.0606 133559.9 36
279.0684 1041060.6 286
286.0199 18619.4 5
287.0264 307770.5 84
289.0527 12160.2 3
291.9532 3717 1
292.0396 23555.5 6
298.0205 8854.4 2
299.0137 434936.4 119
304.9602 8320.9 2
306.0555 4250.6 1
307.0633 139467.2 38
312.0216 28638.4 7
313.0294 1460128.9 401
314.0371 123457.3 33
322.0095 7879.8 2
324.0226 5556.2 1
325.9134 903555.7 248
327.0086 128398.5 35
329.9534 4461.3 1
330.9761 13957 3
341.0245 114411.4 31
342.0321 160238.8 44
342.9634 173462.4 47
346.0274 5337.3 1
351.9296 18902.1 5
356.9789 106976.4 29
357.9865 20173.2 5
365.9448 63798.7 17
370.9591 7196.5 1
375.9294 19316 5
376.9243 163829.6 45
377.9325 51141.4 14
384.9747 7044 1
390.9411 23035.3 6
392.9558 343762.8 94
394.9715 84739 23
420.9506 807327.1 222
438.9613 3629810.5 999
440.9651 6450.1 1
//
