ACCESSION: MSBNK-LCSB-LU073355
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 5369
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5367
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.021 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 271.9888
MS$FOCUSED_ION: PRECURSOR_M/Z 378.2187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3717987.085938
MS$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$SPLASH: splash10-0002-0930000000-777f2c0544d6b6a5b759
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0192 C3H2N- 1 52.0193 -0.87
80.0506 C5H6N- 1 80.0506 0.94
140.0505 C10H6N- 1 140.0506 -0.63
158.0847 C10H10N2- 1 158.0849 -1.29
168.0567 C10H6N3- 2 168.0567 -0.21
169.0771 C11H9N2- 1 169.0771 0.15
171.0928 C11H11N2- 1 171.0928 0.37
173.1088 C11H13N2- 1 173.1084 2.16
181.0649 C11H7N3- 2 181.0645 2.05
182.085 C12H10N2- 1 182.0849 0.03
183.0803 C11H9N3- 2 183.0802 0.31
183.0927 C12H11N2- 1 183.0928 -0.45
184.1006 C12H12N2- 1 184.1006 -0.1
185.1081 C12H13N2- 1 185.1084 -1.73
190.0745 C10H10N2O2- 1 190.0748 -1.67
195.0932 C13H11N2- 1 195.0928 2.03
196.088 C12H10N3- 2 196.088 0.1
197.1084 C13H13N2- 1 197.1084 -0.29
199.1241 C13H15N2- 1 199.1241 0.2
208.0881 C13H10N3- 2 208.088 0.18
209.0958 C13H11N3- 2 209.0958 -0.03
210.1037 C13H12N3- 2 210.1037 -0.02
211.124 C14H15N2- 1 211.1241 -0.16
213.0542 C11H7N3O2- 1 213.0544 -0.61
216.0905 C12H12N2O2- 1 216.0904 0.55
222.1038 C14H12N3- 2 222.1037 0.59
223.1241 C15H15N2- 1 223.1241 0.04
225.1398 C15H17N2- 1 225.1397 0.33
236.1191 C15H14N3- 2 236.1193 -1.07
239.0695 C13H9N3O2- 1 239.07 -2.17
248.1197 C16H14N3- 2 248.1193 1.41
250.135 C16H16N3- 2 250.135 0.08
252.1508 C16H18N3- 2 252.1506 0.58
267.1019 C15H13N3O2- 2 267.1013 1.98
269.1168 C15H15N3O2- 1 269.117 -0.51
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
52.0192 3695.3 14
80.0506 2900.1 11
140.0505 2545.6 10
158.0847 3431.3 13
168.0567 6099.1 23
169.0771 39013.9 153
171.0928 54519.2 214
173.1088 2047 8
181.0649 8210.8 32
182.085 4430.1 17
183.0803 13367.4 52
183.0927 14978.6 58
184.1006 3586.4 14
185.1081 5778.2 22
190.0745 8774.9 34
195.0932 5565.8 21
196.088 254085.2 999
197.1084 86842.7 341
199.1241 60232.5 236
208.0881 5669.8 22
209.0958 3211.5 12
210.1037 2722.1 10
211.124 2799.5 11
213.0542 17165.4 67
216.0905 2868.8 11
222.1038 35892.6 141
223.1241 7863.1 30
225.1398 53350.9 209
236.1191 2103.6 8
239.0695 3411.8 13
248.1197 3075.7 12
250.135 51149.7 201
252.1508 52475.4 206
267.1019 5450.2 21
269.1168 4970.7 19
//
