ACCESSION: MSBNK-LCSB-LU073352
RECORD_TITLE: CP-401387; LC-ESI-QFT; MS2; CE: 30; 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 5360
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5359
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 3385313.335938
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$SPLASH: splash10-004i-0009000000-f1a65b76254357bc9cc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0142 C3H2NO- 1 68.0142 -0.1
  80.0506 C5H6N- 1 80.0506 0.37
  106.0662 C7H8N- 1 106.0662 0.12
  196.088 C12H10N3- 2 196.088 0.1
  198.1161 C13H14N2- 1 198.1162 -0.5
  199.1241 C13H15N2- 1 199.1241 0.05
  225.1397 C15H17N2- 1 225.1397 -0.07
  241.1713 C16H21N2- 1 241.171 1.33
  250.1347 C16H16N3- 2 250.135 -1.14
  251.1429 C16H17N3- 2 251.1428 0.39
  252.1507 C16H18N3- 2 252.1506 0.28
  266.1658 C17H20N3- 2 266.1663 -1.69
  279.1858 C19H23N2- 1 279.1867 -3
  281.2026 C19H25N2- 1 281.2023 0.95
  283.1324 C16H17N3O2- 1 283.1326 -0.91
  332.2123 C22H26N3- 1 332.2132 -2.69
  334.229 C22H28N3- 1 334.2289 0.36
  378.2188 C23H28N3O2- 1 378.2187 0.21
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.0142 3010.6 1
  80.0506 26239.9 12
  106.0662 4976.1 2
  196.088 5971.8 2
  198.1161 2568.6 1
  199.1241 85670.1 39
  225.1397 14075.4 6
  241.1713 10546 4
  250.1347 12032.4 5
  251.1429 31476.4 14
  252.1507 146938.7 68
  266.1658 8246.4 3
  279.1858 2810.2 1
  281.2026 15280.3 7
  283.1324 8570.9 3
  332.2123 12549.6 5
  334.229 748784.6 347
  378.2188 2151939.5 999
//