ACCESSION: MSBNK-LCSB-LU073305
RECORD_TITLE: CP-401387; 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 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 9917
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9915
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 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$CHROMATOGRAPHY: RETENTION_TIME 19.050 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6825537
MS$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$SPLASH: splash10-0a7j-3910000000-5252182dbf9d1a5ea41c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.74
53.0386 C4H5+ 1 53.0386 -0.14
55.0542 C4H7+ 1 55.0542 0.1
56.0494 C3H6N+ 1 56.0495 -0.79
57.0699 C4H9+ 1 57.0699 -0.33
58.0651 C3H8N+ 1 58.0651 0.34
65.0385 C5H5+ 1 65.0386 -1.31
67.0541 C5H7+ 1 67.0542 -1.27
69.0698 C5H9+ 1 69.0699 -1.21
73.0283 C3H5O2+ 1 73.0284 -1.42
74.0963 C4H12N+ 1 74.0964 -1.44
77.0384 C6H5+ 1 77.0386 -2.81
79.0542 C6H7+ 1 79.0542 -0.4
80.0493 C5H6N+ 1 80.0495 -1.83
81.0699 C6H9+ 1 81.0699 0.02
82.0652 C5H8N+ 1 82.0651 0.38
83.0491 C5H7O+ 1 83.0491 -0.61
83.0855 C6H11+ 1 83.0855 -0.16
91.0544 C7H7+ 1 91.0542 1.61
92.0495 C6H6N+ 1 92.0495 -0.1
95.0491 C6H7O+ 2 95.0491 -0.14
96.0443 C5H6NO+ 1 96.0444 -0.63
97.0648 C6H9O+ 2 97.0648 0.23
103.0543 C8H7+ 1 103.0542 1.18
104.0493 C7H6N+ 1 104.0495 -1.26
105.0446 C6H5N2+ 1 105.0447 -0.97
106.0651 C7H8N+ 1 106.0651 -0.16
107.0492 C7H7O+ 2 107.0491 0.36
110.0601 C6H8NO+ 1 110.06 0.2
115.0543 C9H7+ 1 115.0542 0.32
117.057 C8H7N+ 1 117.0573 -2.92
117.0697 C9H9+ 1 117.0699 -1.44
118.0525 C7H6N2+ 1 118.0525 -0.51
119.0604 C7H7N2+ 1 119.0604 -0.02
120.081 C8H10N+ 1 120.0808 2.08
124.0757 C7H10NO+ 1 124.0757 -0.18
125.0597 C7H9O2+ 2 125.0597 -0.1
128.0498 C9H6N+ 1 128.0495 2.71
128.0619 C10H8+ 1 128.0621 -1.25
129.0698 C10H9+ 1 129.0699 -0.74
130.065 C9H8N+ 1 130.0651 -0.93
131.0604 C8H7N2+ 1 131.0604 -0.06
132.0682 C8H8N2+ 1 132.0682 -0.15
142.0652 C10H8N+ 1 142.0651 0.55
143.0603 C9H7N2+ 1 143.0604 -0.59
143.0856 C11H11+ 1 143.0855 0.76
144.0682 C9H8N2+ 1 144.0682 -0.03
144.0807 C10H10N+ 1 144.0808 -0.37
145.0761 C9H9N2+ 1 145.076 0.2
146.0838 C9H10N2+ 1 146.0838 -0.1
147.0916 C9H11N2+ 1 147.0917 -0.29
152.062 C12H8+ 1 152.0621 -0.53
153.0699 C12H9+ 1 153.0699 -0.11
154.0649 C11H8N+ 1 154.0651 -1.65
155.0604 C10H7N2+ 1 155.0604 0.07
155.0724 C11H9N+ 1 155.073 -3.49
156.0556 C9H6N3+ 2 156.0556 -0.28
156.068 C10H8N2+ 1 156.0682 -1.18
157.0763 C10H9N2+ 1 157.076 1.86
158.0838 C10H10N2+ 1 158.0838 -0.06
159.0917 C10H11N2+ 1 159.0917 -0.04
160.0995 C10H12N2+ 1 160.0995 -0.11
163.0865 C9H11N2O+ 1 163.0866 -0.28
167.0729 C12H9N+ 1 167.073 -0.01
168.0683 C11H8N2+ 1 168.0682 0.39
168.0807 C12H10N+ 1 168.0808 -0.54
169.0636 C10H7N3+ 2 169.0634 1.05
169.076 C11H9N2+ 1 169.076 -0.14
169.0885 C12H11N+ 1 169.0886 -0.7
170.0711 C10H8N3+ 2 170.0713 -1.09
170.0839 C11H10N2+ 1 170.0838 0.06
170.0964 C12H12N+ 1 170.0964 -0.23
171.0916 C11H11N2+ 1 171.0917 -0.73
173.1072 C11H13N2+ 1 173.1073 -0.6
178.0734 C9H10N2O2+ 1 178.0737 -1.69
180.0806 C13H10N+ 1 180.0808 -0.91
181.063 C11H7N3+ 2 181.0634 -2.72
181.0763 C12H9N2+ 1 181.076 1.31
182.0715 C11H8N3+ 2 182.0713 1.34
182.0839 C12H10N2+ 1 182.0838 0.32
182.0965 C13H12N+ 1 182.0964 0.13
183.0782 C11H9N3+ 2 183.0791 -4.98
183.0916 C12H11N2+ 1 183.0917 -0.25
184.0872 C11H10N3+ 2 184.0869 1.61
184.0992 C12H12N2+ 1 184.0995 -1.8
185.0948 C11H11N3+ 2 185.0947 0.05
185.1072 C12H13N2+ 1 185.1073 -0.62
186.115 C12H14N2+ 1 186.1151 -0.84
192.068 C13H8N2+ 1 192.0682 -1.02
192.0805 C14H10N+ 1 192.0808 -1.19
193.0759 C13H9N2+ 1 193.076 -0.76
193.0886 C14H11N+ 1 193.0886 -0.14
194.0706 C12H8N3+ 2 194.0713 -3.62
195.0917 C13H11N2+ 1 195.0917 0
196.0869 C12H10N3+ 2 196.0869 -0.03
196.0994 C13H12N2+ 1 196.0995 -0.67
196.11 C14H14N+ 2 196.1121 -10.8
197.1074 C13H13N2+ 1 197.1073 0.21
198.1025 C12H12N3+ 2 198.1026 -0.53
199.1233 C13H15N2+ 1 199.123 1.71
206.0836 C14H10N2+ 1 206.0838 -1.21
206.0963 C15H12N+ 1 206.0964 -0.64
207.0918 C14H11N2+ 1 207.0917 0.51
207.104 C15H13N+ 1 207.1043 -1.05
208.112 C15H14N+ 1 208.1121 -0.36
209.107 C14H13N2+ 1 209.1073 -1.41
210.1024 C13H12N3+ 2 210.1026 -1
210.1148 C14H14N2+ 1 210.1151 -1.74
211.1102 C13H13N3+ 2 211.1104 -0.82
211.1213 C14H15N2+ 1 211.123 -8.06
222.1027 C14H12N3+ 2 222.1026 0.4
223.1227 C15H15N2+ 1 223.123 -1.1
224.1182 C14H14N3+ 2 224.1182 0.11
225.1386 C15H17N2+ 1 225.1386 -0.29
227.1543 C15H19N2+ 1 227.1543 0.04
235.1231 C16H15N2+ 1 235.123 0.43
252.1489 C16H18N3+ 2 252.1495 -2.37
270.1235 C15H16N3O2+ 1 270.1237 -0.84
271.1444 C16H19N2O2+ 2 271.1441 1.25
283.1313 C16H17N3O2+ 1 283.1315 -0.84
298.155 C17H20N3O2+ 2 298.155 -0.01
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
53.0022 13213.3 17
53.0386 32202.8 41
55.0542 545465 704
56.0494 8717.8 11
57.0699 6447.5 8
58.0651 17967 23
65.0385 21503.7 27
67.0541 24384.5 31
69.0698 29913.7 38
73.0283 3870.5 4
74.0963 4172.3 5
77.0384 5688.9 7
79.0542 755077.8 974
80.0493 3972.6 5
81.0699 137032.2 176
82.0652 3095 3
83.0491 10982.7 14
83.0855 63755.6 82
91.0544 6489.3 8
92.0495 118269.3 152
95.0491 46339.8 59
96.0443 2869.3 3
97.0648 95943.6 123
103.0543 4558.4 5
104.0493 21387.9 27
105.0446 19776.1 25
106.0651 81440.2 105
107.0492 22306.8 28
110.0601 4512.7 5
115.0543 17974.8 23
117.057 2656.5 3
117.0697 3623.5 4
118.0525 67284.4 86
119.0604 501796.7 647
120.081 4200.4 5
124.0757 2505.1 3
125.0597 32482.9 41
128.0498 4194.9 5
128.0619 14183 18
129.0698 10807.5 13
130.065 19104.3 24
131.0604 700563.7 904
132.0682 109013.3 140
142.0652 26269.7 33
143.0603 5501.1 7
143.0856 32768.6 42
144.0682 38184.9 49
144.0807 4119.7 5
145.0761 190788.5 246
146.0838 286021.3 369
147.0916 645720.2 833
152.062 3278.4 4
153.0699 15422.9 19
154.0649 7774.8 10
155.0604 59104.5 76
155.0724 14151.5 18
156.0556 7800.3 10
156.068 16248.5 20
157.0763 21271.3 27
158.0838 6427 8
159.0917 773801.9 999
160.0995 8016.7 10
163.0865 4423.9 5
167.0729 2689.1 3
168.0683 16292 21
168.0807 10321.9 13
169.0636 4433.9 5
169.076 68436.2 88
169.0885 5801.7 7
170.0711 6605.8 8
170.0839 4913.1 6
170.0964 86791.1 112
171.0916 24969.1 32
173.1072 8528.4 11
178.0734 4928.2 6
180.0806 10124.6 13
181.063 2974.7 3
181.0763 12494.4 16
182.0715 29973.1 38
182.0839 22327.2 28
182.0965 5438.6 7
183.0782 3255 4
183.0916 50346.8 64
184.0872 20193.6 26
184.0992 28891.6 37
185.0948 18246.9 23
185.1072 34179.3 44
186.115 6639 8
192.068 2522.3 3
192.0805 6563.9 8
193.0759 5536.9 7
193.0886 14043.3 18
194.0706 2975.2 3
195.0917 15271.3 19
196.0869 12326.4 15
196.0994 28434.9 36
196.11 4740.8 6
197.1074 142377.6 183
198.1025 12832.1 16
199.1233 16134.6 20
206.0836 4830.3 6
206.0963 6416.5 8
207.0918 6350 8
207.104 9217.3 11
208.112 39573.4 51
209.107 6547.2 8
210.1024 90111.5 116
210.1148 29215.2 37
211.1102 18985.1 24
211.1213 3986.4 5
222.1027 3506.7 4
223.1227 5762.5 7
224.1182 22064.8 28
225.1386 145644.1 188
227.1543 4099.6 5
235.1231 3236.8 4
252.1489 16210.1 20
270.1235 14388.3 18
271.1444 13311.8 17
283.1313 14277.7 18
298.155 69634.5 89
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