ACCESSION: MSBNK-LCSB-LU073303
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 9980
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9978
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 POSITIVE
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 19.050 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5084365.203125
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$SPLASH: splash10-0002-1190000000-6079c88ec621bc87c5d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1
  55.0542 C4H7+ 1 55.0542 0.03
  57.0698 C4H9+ 1 57.0699 -1
  58.0651 C3H8N+ 1 58.0651 -0.44
  69.0698 C5H9+ 1 69.0699 -0.66
  79.0542 C6H7+ 1 79.0542 -0.11
  81.0698 C6H9+ 1 81.0699 -0.83
  83.0855 C6H11+ 1 83.0855 -0.44
  97.0648 C6H9O+ 2 97.0648 -0.25
  106.065 C7H8N+ 1 106.0651 -0.95
  107.0493 C7H7O+ 2 107.0491 1.14
  119.0605 C7H7N2+ 1 119.0604 0.68
  125.0597 C7H9O2+ 2 125.0597 0.2
  131.0603 C8H7N2+ 1 131.0604 -0.76
  132.0685 C8H8N2+ 1 132.0682 2.16
  145.076 C9H9N2+ 1 145.076 -0.33
  146.0839 C9H10N2+ 1 146.0838 0.21
  147.0916 C9H11N2+ 1 147.0917 -0.29
  159.0916 C10H11N2+ 1 159.0917 -0.42
  170.0964 C12H12N+ 1 170.0964 -0.05
  173.1074 C11H13N2+ 1 173.1073 0.37
  183.0916 C12H11N2+ 1 183.0917 -0.67
  184.0871 C11H10N3+ 2 184.0869 1.11
  184.0993 C12H12N2+ 1 184.0995 -1.06
  185.1068 C12H13N2+ 1 185.1073 -3.01
  186.1146 C12H14N2+ 1 186.1151 -2.89
  197.1074 C13H13N2+ 1 197.1073 0.13
  199.1226 C13H15N2+ 1 199.123 -1.74
  208.1118 C15H14N+ 1 208.1121 -1.31
  210.1025 C13H12N3+ 2 210.1026 -0.56
  211.1108 C13H13N3+ 2 211.1104 2
  212.2372 C14H30N+ 1 212.2373 -0.23
  224.1186 C14H14N3+ 2 224.1182 1.54
  225.1386 C15H17N2+ 1 225.1386 -0.15
  227.1539 C15H19N2+ 1 227.1543 -1.84
  235.1228 C16H15N2+ 1 235.123 -0.81
  252.1495 C16H18N3+ 2 252.1495 -0.25
  253.1335 C16H17N2O+ 1 253.1335 -0.08
  270.1234 C15H16N3O2+ 1 270.1237 -0.95
  271.144 C16H19N2O2+ 1 271.1441 -0.21
  283.1297 C16H17N3O2+ 1 283.1315 -6.56
  298.155 C17H20N3O2+ 2 298.155 -0.11
  380.2335 C23H30N3O2+ 1 380.2333 0.73
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0385 6509.1 2
  55.0542 204261.6 78
  57.0698 7909.3 3
  58.0651 6771.9 2
  69.0698 14576.5 5
  79.0542 74485.2 28
  81.0698 12119 4
  83.0855 157876.2 60
  97.0648 19553.6 7
  106.065 15649 6
  107.0493 9039.4 3
  119.0605 23538 9
  125.0597 36256.6 13
  131.0603 13148.2 5
  132.0685 4505.9 1
  145.076 3606.2 1
  146.0839 79581.6 30
  147.0916 528065.9 203
  159.0916 150683.3 57
  170.0964 4285.9 1
  173.1074 2795.3 1
  183.0916 6164.7 2
  184.0871 4282.7 1
  184.0993 3987.8 1
  185.1068 2918.1 1
  186.1146 3117.5 1
  197.1074 48361.1 18
  199.1226 2715.2 1
  208.1118 7751.7 2
  210.1025 8903.1 3
  211.1108 2801.5 1
  212.2372 20471.7 7
  224.1186 11678.3 4
  225.1386 760273.1 292
  227.1539 2790.3 1
  235.1228 7090.4 2
  252.1495 313962 120
  253.1335 122865.8 47
  270.1234 10069.4 3
  271.144 649876.6 250
  283.1297 2878.1 1
  298.155 2596055.8 999
  380.2335 34478.7 13
//