ACCESSION: MSBNK-LCSB-LU073354
RECORD_TITLE: CP-401387; LC-ESI-QFT; MS2; CE: 60; 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 5321
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5316
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 2499112.962891
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$SPLASH: splash10-0f6t-0960000000-6d9811520f42ec63e88d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0193 C3H2N- 1 52.0193 1.04
  66.0349 C4H4N- 1 66.0349 0.03
  80.0506 C5H6N- 1 80.0506 0.56
  158.085 C10H10N2- 1 158.0849 0.06
  169.0774 C11H9N2- 1 169.0771 1.78
  171.0928 C11H11N2- 1 171.0928 -0.08
  173.1086 C11H13N2- 1 173.1084 0.84
  183.0802 C11H9N3- 2 183.0802 -0.11
  183.0927 C12H11N2- 1 183.0928 -0.29
  184.1005 C12H12N2- 1 184.1006 -0.35
  185.1085 C12H13N2- 1 185.1084 0.49
  190.0751 C10H10N2O2- 1 190.0748 1.94
  195.0925 C13H11N2- 1 195.0928 -1.26
  196.088 C12H10N3- 2 196.088 0.02
  197.1084 C13H13N2- 1 197.1084 -0.29
  198.1163 C13H14N2- 1 198.1162 0.34
  199.1241 C13H15N2- 1 199.1241 -0.1
  204.0904 C11H12N2O2- 1 204.0904 -0.17
  208.088 C13H10N3- 2 208.088 0.03
  209.0963 C13H11N3- 2 209.0958 2.31
  210.1035 C13H12N3- 2 210.1037 -0.67
  211.1242 C14H15N2- 1 211.1241 0.64
  222.1035 C14H12N3- 2 222.1037 -0.78
  223.1237 C15H15N2- 1 223.1241 -1.87
  225.1398 C15H17N2- 1 225.1397 0.26
  236.1194 C15H14N3- 2 236.1193 0.55
  250.135 C16H16N3- 2 250.135 0.14
  251.1431 C16H17N3- 2 251.1428 1.12
  252.1506 C16H18N3- 2 252.1506 0.09
  266.1661 C17H20N3- 2 266.1663 -0.55
  269.1168 C15H15N3O2- 1 269.117 -0.73
  334.23 C22H28N3- 1 334.2289 3.28
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  52.0193 1970.7 7
  66.0349 2676.3 10
  80.0506 11694.9 46
  158.085 6871.3 27
  169.0774 2630 10
  171.0928 26758.4 106
  173.1086 2811.7 11
  183.0802 14680.7 58
  183.0927 2634 10
  184.1005 5804.9 23
  185.1085 5254 20
  190.0751 12213.4 48
  195.0925 1986.9 7
  196.088 251111 999
  197.1084 36704.1 146
  198.1163 6119.4 24
  199.1241 109363.1 435
  204.0904 7036.3 27
  208.088 3200.4 12
  209.0963 3929.2 15
  210.1035 4760.9 18
  211.1242 3564.9 14
  222.1035 19920.5 79
  223.1237 5651.4 22
  225.1398 87649.4 348
  236.1194 4513.7 17
  250.135 76351.9 303
  251.1431 5219.2 20
  252.1506 135888.1 540
  266.1661 3194.1 12
  269.1168 5581.6 22
  334.23 2063 8
//