ACCESSION: MSBNK-LCSB-LU124456
RECORD_TITLE: Nuarimol; 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 1244
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4376
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4372
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nuarimol
CH$NAME: (2-chlorophenyl)-(4-fluorophenyl)-pyrimidin-5-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₂ClFN₂O
CH$EXACT_MASS: 314.0622
CH$SMILES: OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl
CH$IUPAC: InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H
CH$LINK: CAS 63284-71-9
CH$LINK: KEGG C11185
CH$LINK: PUBCHEM CID:91683
CH$LINK: INCHIKEY SAPGTCDSBGMXCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82786

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 17.326 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0549
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1849844.609375
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$SPLASH: splash10-014i-1900000000-9db7c13e6cb0bca8731d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 2 57.0346 -0.3
  93.0346 C6H5O- 2 93.0346 0.48
  101.0397 C8H5- 2 101.0397 -0.18
  113.0394 C9H5- 2 113.0397 -2.18
  115.0554 C9H7- 3 115.0553 1.04
  117.0347 C8H5O- 3 117.0346 0.57
  121.0297 C4H8ClNO- 1 121.03 -2.59
  137.0397 C11H5- 3 137.0397 0.48
  139.0554 C11H7- 3 139.0553 0.52
  141.071 C11H9- 2 141.071 0.23
  153.0348 C11H5O- 3 153.0346 1.06
  156.0577 C11H8O- 2 156.0581 -2.12
  165.0346 C12H5O- 3 165.0346 0.1
  167.0505 C12H7O- 3 167.0502 1.41
  169.0659 C12H9O- 1 169.0659 0.25
  171.0454 C8H10ClNO- 1 171.0456 -1.18
  183.0451 C9H10ClNO- 1 183.0456 -2.91
  184.0526 C9H11ClNO- 1 184.0535 -4.53
  199.0404 C15H5N- 1 199.0427 -11.64
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0346 44093.4 200
  93.0346 16409.8 74
  101.0397 18211.9 82
  113.0394 8497.8 38
  115.0554 16343.2 74
  117.0347 10089.3 45
  121.0297 7089 32
  137.0397 11771.5 53
  139.0554 7624.4 34
  141.071 50876.4 231
  153.0348 5134.7 23
  156.0577 2001.5 9
  165.0346 55608.6 253
  167.0505 3073.1 13
  169.0659 219387.5 999
  171.0454 7434.2 33
  183.0451 13916.8 63
  184.0526 2186.9 9
  199.0404 2048.4 9
//