ACCESSION: MSBNK-LCSB-LU073353
RECORD_TITLE: CP-401387; 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 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 5361
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5360
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 3446175.130859
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$SPLASH: splash10-0udj-0593000000-5dc6633eafa7f5236616
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.035 C4H4N- 1 66.0349 0.73
  68.0142 C3H2NO- 1 68.0142 0.35
  80.0506 C5H6N- 1 80.0506 -0.1
  106.0661 C7H8N- 1 106.0662 -1.17
  158.085 C10H10N2- 1 158.0849 0.35
  171.0929 C11H11N2- 1 171.0928 0.81
  183.0803 C11H9N3- 2 183.0802 0.65
  185.1082 C12H13N2- 1 185.1084 -1.4
  190.0749 C10H10N2O2- 1 190.0748 0.41
  196.088 C12H10N3- 2 196.088 -0.21
  197.1085 C13H13N2- 1 197.1084 0.49
  198.1166 C13H14N2- 1 198.1162 1.65
  199.1241 C13H15N2- 1 199.1241 -0.1
  204.0907 C11H12N2O2- 1 204.0904 1.1
  209.0952 C13H11N3- 2 209.0958 -2.88
  210.1029 C13H12N3- 2 210.1037 -3.86
  211.124 C14H15N2- 1 211.1241 -0.16
  222.1036 C14H12N3- 2 222.1037 -0.23
  223.1241 C15H15N2- 1 223.1241 0.25
  225.1397 C15H17N2- 1 225.1397 -0.21
  241.1713 C16H21N2- 1 241.171 1.2
  250.135 C16H16N3- 2 250.135 -0.04
  251.1427 C16H17N3- 2 251.1428 -0.22
  252.1506 C16H18N3- 2 252.1506 0.03
  266.1663 C17H20N3- 2 266.1663 0.26
  279.1869 C19H23N2- 1 279.1867 0.94
  281.2022 C19H25N2- 1 281.2023 -0.46
  283.133 C16H17N3O2- 2 283.1326 1.47
  332.2122 C22H26N3- 1 332.2132 -3.06
  334.2289 C22H28N3- 1 334.2289 0.08
  378.2187 C23H28N3O2- 1 378.2187 -0.03
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  66.035 4942.8 16
  68.0142 1942.4 6
  80.0506 54035.8 176
  106.0661 5286.7 17
  158.085 8344.1 27
  171.0929 13749.6 44
  183.0803 6114.4 19
  185.1082 4627.1 15
  190.0749 7583 24
  196.088 155859.2 508
  197.1085 11501.6 37
  198.1166 12622.4 41
  199.1241 193578.8 631
  204.0907 2166.9 7
  209.0952 2820.1 9
  210.1029 3913.3 12
  211.124 6716.5 21
  222.1036 11085.4 36
  223.1241 3039.4 9
  225.1397 100407.6 327
  241.1713 9244.9 30
  250.135 95054.3 310
  251.1427 62245.2 203
  252.1506 306250 999
  266.1663 20569.4 67
  279.1869 6222 20
  281.2022 9564.3 31
  283.133 11670.8 38
  332.2122 5291 17
  334.2289 170472 556
  378.2187 92760.6 302
//