ACCESSION: MSBNK-LCSB-LU124452
RECORD_TITLE: Nuarimol; 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 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 4409
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4405
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 1721869.259277
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$SPLASH: splash10-014i-0900000000-507cfcf43bba4b792b29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 2 57.0346 -0.56
  59.0502 C3H7O- 2 59.0502 0.02
  117.0342 C8H5O- 2 117.0346 -3.21
  156.058 C11H8O- 2 156.0581 -0.56
  165.0346 C12H5O- 3 165.0346 -0.09
  167.0503 C12H7O- 3 167.0502 0.13
  168.0579 C12H8O- 2 168.0581 -1.21
  169.0659 C12H9O- 1 169.0659 0.07
  171.0452 C8H10ClNO- 1 171.0456 -2.61
  182.0372 C9H9ClNO- 1 182.0378 -3.19
  183.0449 C9H10ClNO- 1 183.0456 -3.82
  184.0529 C9H11ClNO- 1 184.0535 -3.2
  198.0562 C9H11ClN2O- 1 198.0565 -1.52
  199.0403 C15H5N- 1 199.0427 -12.18
  210.0562 C10H11ClN2O- 1 210.0565 -1.79
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0346 23814.2 123
  59.0502 18938.3 98
  117.0342 2023.9 10
  156.058 15928 82
  165.0346 24606.6 127
  167.0503 80462.2 418
  168.0579 5379 27
  169.0659 192065.7 999
  171.0452 73638.3 383
  182.0372 11534.2 59
  183.0449 5250.6 27
  184.0529 36610 190
  198.0562 27217.3 141
  199.0403 18172.2 94
  210.0562 11496.6 59
//