ACCESSION: MSBNK-LCSB-LU073306
RECORD_TITLE: CP-401387; LC-ESI-QFT; MS2; CE: 90; 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 9878
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9873
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5628024.75
MS$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$SPLASH: splash10-0a7i-4900000000-4b9734c98bec27d3cfb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
53.0386 C4H5+ 1 53.0386 1.08
55.0543 C4H7+ 1 55.0542 0.51
56.0495 C3H6N+ 1 56.0495 0.57
57.0699 C4H9+ 1 57.0699 0.27
58.0652 C3H8N+ 1 58.0651 0.61
65.0386 C5H5+ 1 65.0386 -0.26
67.0541 C5H7+ 1 67.0542 -1.38
69.0699 C5H9+ 1 69.0699 -0.22
73.0284 C3H5O2+ 1 73.0284 0.57
74.0967 C4H12N+ 1 74.0964 3.3
77.0384 C6H5+ 1 77.0386 -1.82
79.0542 C6H7+ 1 79.0542 -0.01
80.0494 C5H6N+ 1 80.0495 -0.69
81.0699 C6H9+ 1 81.0699 0.3
82.0653 C5H8N+ 1 82.0651 2.43
83.049 C5H7O+ 1 83.0491 -1.16
83.0855 C6H11+ 1 83.0855 -0.35
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 0.15
95.0492 C6H7O+ 2 95.0491 0.1
97.0649 C6H9O+ 2 97.0648 1.01
103.0542 C8H7+ 1 103.0542 0.22
104.0495 C7H6N+ 1 104.0495 -0.02
105.0448 C6H5N2+ 1 105.0447 0.92
106.0652 C7H8N+ 1 106.0651 0.56
107.0493 C7H7O+ 2 107.0491 1.36
110.0599 C6H8NO+ 1 110.06 -0.97
115.0542 C9H7+ 1 115.0542 0.18
117.0575 C8H7N+ 1 117.0573 1.45
117.07 C9H9+ 1 117.0699 1.03
118.0526 C7H6N2+ 1 118.0525 0.07
119.0604 C7H7N2+ 1 119.0604 0.36
120.0805 C8H10N+ 1 120.0808 -1.98
124.0758 C7H10NO+ 1 124.0757 0.8
125.0599 C7H9O2+ 2 125.0597 1.91
128.0497 C9H6N+ 1 128.0495 1.4
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.21
130.0651 C9H8N+ 1 130.0651 0.13
131.0604 C8H7N2+ 1 131.0604 0.41
132.0682 C8H8N2+ 1 132.0682 0.19
134.0601 C8H8NO+ 1 134.06 0.28
142.0652 C10H8N+ 1 142.0651 0.23
143.0606 C9H7N2+ 1 143.0604 1.55
143.0856 C11H11+ 1 143.0855 0.44
144.0683 C9H8N2+ 1 144.0682 0.39
144.0808 C10H10N+ 1 144.0808 0.27
145.0761 C9H9N2+ 1 145.076 0.2
146.0839 C9H10N2+ 1 146.0838 0
147.0917 C9H11N2+ 1 147.0917 0.23
152.0624 C12H8+ 1 152.0621 2.18
153.07 C12H9+ 1 153.0699 1.09
154.0651 C11H8N+ 1 154.0651 0.03
155.0604 C10H7N2+ 1 155.0604 0.46
155.0722 C11H9N+ 1 155.073 -4.57
156.0556 C9H6N3+ 2 156.0556 0.01
156.0682 C10H8N2+ 1 156.0682 0.19
157.0761 C10H9N2+ 1 157.076 0.6
158.0838 C10H10N2+ 1 158.0838 -0.25
159.0917 C10H11N2+ 1 159.0917 0.44
160.0994 C10H12N2+ 1 160.0995 -0.69
163.0868 C9H11N2O+ 1 163.0866 1.12
167.0732 C12H9N+ 1 167.073 1.54
168.0682 C11H8N2+ 1 168.0682 0.3
168.0806 C12H10N+ 1 168.0808 -0.81
169.0635 C10H7N3+ 2 169.0634 0.06
169.0761 C11H9N2+ 1 169.076 0.4
169.0889 C12H11N+ 1 169.0886 1.92
170.0716 C10H8N3+ 2 170.0713 2.05
170.0841 C11H10N2+ 1 170.0838 1.41
170.0964 C12H12N+ 1 170.0964 0.13
171.0916 C11H11N2+ 1 171.0917 -0.19
173.1075 C11H13N2+ 1 173.1073 1.17
178.0736 C9H10N2O2+ 1 178.0737 -0.41
180.0812 C13H10N+ 1 180.0808 2.39
181.0636 C11H7N3+ 2 181.0634 0.74
181.076 C12H9N2+ 1 181.076 -0.37
182.0715 C11H8N3+ 2 182.0713 1.09
182.0841 C12H10N2+ 1 182.0838 1.24
182.0965 C13H12N+ 1 182.0964 0.22
183.0793 C11H9N3+ 2 183.0791 1.02
183.0918 C12H11N2+ 1 183.0917 0.5
184.0875 C11H10N3+ 2 184.0869 3.27
184.0997 C12H12N2+ 1 184.0995 1.01
185.0946 C11H11N3+ 2 185.0947 -1.02
185.1077 C12H13N2+ 1 185.1073 2.02
192.069 C13H8N2+ 1 192.0682 3.99
192.0811 C14H10N+ 1 192.0808 1.51
193.0766 C13H9N2+ 1 193.076 2.72
193.0891 C14H11N+ 1 193.0886 2.79
194.0715 C12H8N3+ 2 194.0713 1.1
195.0919 C13H11N2+ 1 195.0917 1.33
196.0876 C12H10N3+ 2 196.0869 3.23
196.0996 C13H12N2+ 1 196.0995 0.65
197.1074 C13H13N2+ 1 197.1073 0.44
198.1029 C12H12N3+ 2 198.1026 1.48
199.1232 C13H15N2+ 1 199.123 1.02
206.085 C14H10N2+ 1 206.0838 5.67
206.0968 C15H12N+ 1 206.0964 1.73
207.0921 C14H11N2+ 1 207.0917 1.84
207.1038 C15H13N+ 1 207.1043 -2.38
208.1121 C15H14N+ 1 208.1121 0.08
209.1076 C14H13N2+ 1 209.1073 1.51
210.1028 C13H12N3+ 2 210.1026 0.89
210.1152 C14H14N2+ 1 210.1151 0
211.1107 C13H13N3+ 2 211.1104 1.42
222.1023 C14H12N3+ 2 222.1026 -1.25
224.1182 C14H14N3+ 2 224.1182 -0.17
225.1384 C15H17N2+ 1 225.1386 -1.1
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
53.0022 12151.3 13
53.0386 55385 62
55.0543 489594.8 555
56.0495 5958.9 6
57.0699 4670.3 5
58.0652 16889.9 19
65.0386 60774.4 68
67.0541 23198.3 26
69.0699 21037.4 23
73.0284 3704.7 4
74.0967 2222.8 2
77.0384 13773.3 15
79.0542 696716.4 790
80.0494 5373.4 6
81.0699 84841.7 96
82.0653 2970.8 3
83.049 10729.6 12
83.0855 22698.5 25
91.0542 17217.6 19
92.0495 201274.1 228
95.0492 86269.5 97
97.0649 47161 53
103.0542 20007.8 22
104.0495 65660.4 74
105.0448 47137.6 53
106.0652 43238.6 49
107.0493 9651.7 10
110.0599 11818.9 13
115.0542 44961.7 51
117.0575 8389.8 9
117.07 6497.2 7
118.0526 103735.1 117
119.0604 428573.8 486
120.0805 3198.4 3
124.0758 2394.9 2
125.0599 5203.1 5
128.0497 13102.4 14
128.0621 42682.6 48
129.0699 10664.4 12
130.0651 36332.5 41
131.0604 880023.4 999
132.0682 88702.3 100
134.0601 6376.9 7
142.0652 31498.2 35
143.0606 17601.3 19
143.0856 26607.1 30
144.0683 100563.6 114
144.0808 6431.5 7
145.0761 225491.6 255
146.0839 82862.3 94
147.0917 180899 205
152.0624 12122.5 13
153.07 21017.1 23
154.0651 20340.6 23
155.0604 106949.5 121
155.0722 20297.3 23
156.0556 19545.8 22
156.0682 21975.4 24
157.0761 28252.2 32
158.0838 16729.5 18
159.0917 531296.1 603
160.0994 7013.1 7
163.0868 7376.2 8
167.0732 13149.4 14
168.0682 36692.3 41
168.0806 21052.3 23
169.0635 10352.7 11
169.0761 71769.1 81
169.0889 6176.3 7
170.0716 13056.2 14
170.0841 5050.6 5
170.0964 39437.3 44
171.0916 33612.6 38
173.1075 6160.1 6
178.0736 4056.6 4
180.0812 14849.5 16
181.0636 5096.4 5
181.076 30489.6 34
182.0715 42284.7 48
182.0841 36650.3 41
182.0965 2716.1 3
183.0793 7787.1 8
183.0918 34923.9 39
184.0875 8136.4 9
184.0997 22433.3 25
185.0946 11174.5 12
185.1077 21711.5 24
192.069 2769.4 3
192.0811 12169.6 13
193.0766 7080.7 8
193.0891 9561.5 10
194.0715 5685.2 6
195.0919 29266.7 33
196.0876 9810.6 11
196.0996 17577.4 19
197.1074 45105.9 51
198.1029 7865.7 8
199.1232 10012.7 11
206.085 2854.2 3
206.0968 9012.1 10
207.0921 4372.3 4
207.1038 5683.6 6
208.1121 16813.7 19
209.1076 16912.7 19
210.1028 76380.4 86
210.1152 16167 18
211.1107 2802.7 3
222.1023 3183.4 3
224.1182 2826.3 3
225.1384 20642 23
//
