ACCESSION: MSBNK-LCSB-LU073304
RECORD_TITLE: CP-401387; 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 733
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9936
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9935
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-401387
CH$NAME: 4-cyano-4-(1-cyclohexyl-3-ethylindazol-6-yl)cyclohexane-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H29N3O2
CH$EXACT_MASS: 379.2260
CH$SMILES: CCC1=NN(C2CCCCC2)C2=C1C=CC(=C2)[C@]1(CC[C@@H](CC1)C(O)=O)C#N
CH$IUPAC: InChI=1S/C23H29N3O2/c1-2-20-19-9-8-17(23(15-24)12-10-16(11-13-23)22(27)28)14-21(19)26(25-20)18-6-4-3-5-7-18/h8-9,14,16,18H,2-7,10-13H2,1H3,(H,27,28)/t16-,23-
CH$LINK: INCHIKEY
PRUGWHGQBHEDAX-QXONSOMPSA-N
CH$LINK: CHEMSPIDER
29786983
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.050 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5789889.1875
MS$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$SPLASH: splash10-0002-3950000000-d514aa3f298ccd366b5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.74
53.0386 C4H5+ 1 53.0386 0.72
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.47
58.0651 C3H8N+ 1 58.0651 0.28
65.0387 C5H5+ 1 65.0386 1.27
67.0542 C5H7+ 1 67.0542 0.09
69.0698 C5H9+ 1 69.0699 -0.44
73.0284 C3H5O2+ 1 73.0284 0.26
74.0963 C4H12N+ 1 74.0964 -1.44
77.0387 C6H5+ 1 77.0386 1.05
79.0542 C6H7+ 1 79.0542 0.18
81.0699 C6H9+ 1 81.0699 0.58
83.0855 C6H11+ 1 83.0855 0.21
91.0546 C7H7+ 1 91.0542 3.87
92.0495 C6H6N+ 1 92.0495 0.4
95.0492 C6H7O+ 1 95.0491 0.91
96.0446 C5H6NO+ 1 96.0444 2.3
97.0649 C6H9O+ 2 97.0648 0.78
104.0493 C7H6N+ 1 104.0495 -1.26
105.0448 C6H5N2+ 1 105.0447 0.92
106.0652 C7H8N+ 1 106.0651 0.63
107.0493 C7H7O+ 2 107.0491 1.21
115.0544 C9H7+ 1 115.0542 1.44
118.0526 C7H6N2+ 1 118.0525 0.01
119.0605 C7H7N2+ 1 119.0604 0.68
120.0811 C8H10N+ 1 120.0808 2.4
124.0758 C7H10NO+ 1 124.0757 1.11
125.0598 C7H9O2+ 2 125.0597 0.45
130.0653 C9H8N+ 1 130.0651 1.3
131.0605 C8H7N2+ 1 131.0604 0.87
132.0683 C8H8N2+ 1 132.0682 0.54
134.06 C8H8NO+ 1 134.06 -0.18
142.0651 C10H8N+ 1 142.0651 -0.31
143.0858 C11H11+ 1 143.0855 1.93
144.0681 C9H8N2+ 1 144.0682 -0.46
145.0762 C9H9N2+ 1 145.076 1.04
146.084 C9H10N2+ 1 146.0838 0.74
147.0917 C9H11N2+ 1 147.0917 0.34
153.0702 C12H9+ 1 153.0699 2.18
155.0602 C10H7N2+ 1 155.0604 -1.21
155.0728 C11H9N+ 1 155.073 -1.13
156.0686 C10H8N2+ 1 156.0682 2.54
157.0762 C10H9N2+ 1 157.076 1.08
159.0918 C10H11N2+ 1 159.0917 0.54
160.0998 C10H12N2+ 1 160.0995 2.08
168.0685 C11H8N2+ 1 168.0682 1.57
168.081 C12H10N+ 1 168.0808 1.1
169.0762 C11H9N2+ 1 169.076 1.13
170.0966 C12H12N+ 1 170.0964 0.76
171.0919 C11H11N2+ 1 171.0917 1.06
173.1076 C11H13N2+ 1 173.1073 1.43
180.0808 C13H10N+ 1 180.0808 0.36
181.0764 C12H9N2+ 1 181.076 2.33
182.0714 C11H8N3+ 2 182.0713 0.92
182.084 C12H10N2+ 1 182.0838 0.9
182.0966 C13H12N+ 1 182.0964 1.14
183.0918 C12H11N2+ 1 183.0917 0.83
184.0873 C11H10N3+ 2 184.0869 1.86
184.0995 C12H12N2+ 1 184.0995 0.27
185.0952 C11H11N3+ 2 185.0947 2.36
185.1073 C12H13N2+ 1 185.1073 0.04
186.1153 C12H14N2+ 1 186.1151 0.88
193.0891 C14H11N+ 1 193.0886 2.39
195.0916 C13H11N2+ 1 195.0917 -0.54
196.0997 C13H12N2+ 1 196.0995 1.2
196.1112 C14H14N+ 1 196.1121 -4.26
197.1075 C13H13N2+ 1 197.1073 0.67
198.1029 C12H12N3+ 2 198.1026 1.78
199.123 C13H15N2+ 1 199.123 0.02
207.0925 C14H11N2+ 1 207.0917 3.97
208.1123 C15H14N+ 1 208.1121 1.11
209.1072 C14H13N2+ 1 209.1073 -0.53
210.1029 C13H12N3+ 2 210.1026 1.33
210.1153 C14H14N2+ 1 210.1151 0.88
211.1106 C13H13N3+ 2 211.1104 0.98
211.1218 C14H15N2+ 1 211.123 -5.61
212.2378 C14H30N+ 1 212.2373 2.36
223.1225 C15H15N2+ 1 223.123 -1.92
224.1184 C14H14N3+ 2 224.1182 0.58
225.1388 C15H17N2+ 1 225.1386 0.6
227.1548 C15H19N2+ 1 227.1543 2.39
235.1233 C16H15N2+ 1 235.123 1.2
252.1496 C16H18N3+ 2 252.1495 0.42
253.1335 C16H17N2O+ 1 253.1335 -0.27
270.1237 C15H16N3O2+ 2 270.1237 -0.05
271.1442 C16H19N2O2+ 2 271.1441 0.47
283.1319 C16H17N3O2+ 2 283.1315 1.31
298.1552 C17H20N3O2+ 2 298.155 0.71
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
53.0023 4635.3 4
53.0386 12846.6 11
55.0543 421169.9 369
57.0699 11531.1 10
58.0651 17981.7 15
65.0387 4430.5 3
67.0542 6627.3 5
69.0698 26990.1 23
73.0284 2711.5 2
74.0963 2525.5 2
77.0387 2418.1 2
79.0542 423286.3 371
81.0699 97851.5 85
83.0855 130135.8 114
91.0546 3057.2 2
92.0495 32055.6 28
95.0492 10271.9 9
96.0446 2631.4 2
97.0649 79836.4 69
104.0493 2571.7 2
105.0448 3663.2 3
106.0652 82914.6 72
107.0493 19011.1 16
115.0544 3023.3 2
118.0526 21556.5 18
119.0605 246571.3 216
120.0811 2810.8 2
124.0758 2824.1 2
125.0598 64028.8 56
130.0653 5475.8 4
131.0605 210333.1 184
132.0683 59478.5 52
134.06 4226.7 3
142.0651 4947.4 4
143.0858 7486.6 6
144.0681 2766.9 2
145.0762 65735 57
146.084 359046.7 314
147.0917 1139471.8 999
153.0702 6526.4 5
155.0602 15124.6 13
155.0728 2998.3 2
156.0686 2723.4 2
157.0762 3780.2 3
159.0918 574871.9 504
160.0998 3614.9 3
168.0685 2838.7 2
168.081 3438.2 3
169.0762 20322.9 17
170.0966 41770.5 36
171.0919 5889.3 5
173.1076 7144.4 6
180.0808 4889.1 4
181.0764 3207.4 2
182.0714 5077.5 4
182.084 6966.2 6
182.0966 7361.9 6
183.0918 29039.1 25
184.0873 13284.8 11
184.0995 17066.9 14
185.0952 5687.8 4
185.1073 18057.3 15
186.1153 12129.3 10
193.0891 3151.2 2
195.0916 2508.5 2
196.0997 13484.1 11
196.1112 4672 4
197.1075 161673 141
198.1029 10550.5 9
199.123 17736.3 15
207.0925 3474 3
208.1123 45128.9 39
209.1072 2323.6 2
210.1029 38277.6 33
210.1153 16749.3 14
211.1106 12756.6 11
211.1218 3455.7 3
212.2378 10134.2 8
223.1225 4929 4
224.1184 32402.6 28
225.1388 560368.5 491
227.1548 5222.9 4
235.1233 11843.9 10
252.1496 115019.6 100
253.1335 31474 27
270.1237 35806.6 31
271.1442 138001.8 120
283.1319 14086.4 12
298.1552 843668.7 739
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