ACCESSION: MSBNK-LCSB-LU073356
RECORD_TITLE: CP-401387; LC-ESI-QFT; MS2; CE: 90; 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 5359
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5357
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3641253.300781
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$SPLASH: splash10-0002-0920000000-0030b439fbb26b0a2ce2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0193 C3H2N- 1 52.0193 1.48
  140.0509 C10H6N- 1 140.0506 2.2
  158.0848 C10H10N2- 1 158.0849 -0.71
  168.0569 C10H6N3- 2 168.0567 1.06
  169.0771 C11H9N2- 1 169.0771 0.06
  171.0928 C11H11N2- 1 171.0928 -0.08
  181.0646 C11H7N3- 2 181.0645 0.19
  182.085 C12H10N2- 1 182.0849 0.36
  183.0803 C11H9N3- 2 183.0802 0.4
  183.0927 C12H11N2- 1 183.0928 -0.54
  184.101 C12H12N2- 1 184.1006 2.14
  185.1083 C12H13N2- 1 185.1084 -0.41
  190.075 C10H10N2O2- 1 190.0748 1.22
  195.0926 C13H11N2- 1 195.0928 -0.87
  196.088 C12H10N3- 2 196.088 0.1
  197.1084 C13H13N2- 1 197.1084 -0.06
  199.1242 C13H15N2- 1 199.1241 0.74
  208.0882 C13H10N3- 2 208.088 0.91
  210.1037 C13H12N3- 2 210.1037 0.35
  213.0544 C11H7N3O2- 1 213.0544 0.32
  216.091 C12H12N2O2- 1 216.0904 2.67
  222.1036 C14H12N3- 2 222.1037 -0.3
  223.124 C15H15N2- 1 223.1241 -0.23
  225.1396 C15H17N2- 1 225.1397 -0.62
  239.0703 C13H9N3O2- 1 239.07 1.02
  248.1198 C16H14N3- 2 248.1193 2.03
  250.135 C16H16N3- 2 250.135 0.14
  252.1508 C16H18N3- 2 252.1506 0.88
  267.1012 C15H13N3O2- 1 267.1013 -0.64
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  52.0193 1732.4 16
  140.0509 2487.4 23
  158.0848 2170.5 20
  168.0569 7941.4 76
  169.0771 78694.7 756
  171.0928 44141.2 424
  181.0646 15438.5 148
  182.085 10857.8 104
  183.0803 5180.3 49
  183.0927 13805 132
  184.101 2251 21
  185.1083 4266.5 41
  190.075 5350.1 51
  195.0926 4543.2 43
  196.088 103955.6 999
  197.1084 72066.8 692
  199.1242 18073.6 173
  208.0882 3926.3 37
  210.1037 2090.3 20
  213.0544 25256.8 242
  216.091 2391.6 22
  222.1036 22555.1 216
  223.124 3517 33
  225.1396 13002.7 124
  239.0703 5392.9 51
  248.1198 2040.8 19
  250.135 14051.4 135
  252.1508 7420.4 71
  267.1012 4324.9 41
//