ACCESSION: MSBNK-LCSB-LU124454
RECORD_TITLE: Nuarimol; 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 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 4396
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4394
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1575422.804688
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$SPLASH: splash10-014i-1900000000-8cbceb61e58edf2b3a89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 2 57.0346 -0.56
  59.0502 C3H7O- 2 59.0502 -0.43
  101.0397 C8H5- 2 101.0397 0.58
  117.0346 C8H5O- 3 117.0346 0.05
  127.0554 C10H7- 3 127.0553 0.46
  137.0395 C11H5- 3 137.0397 -0.97
  139.0554 C11H7- 3 139.0553 0.63
  141.0707 C11H9- 2 141.071 -1.72
  156.0581 C11H8O- 2 156.0581 0.22
  165.0346 C12H5O- 3 165.0346 -0.18
  167.0503 C12H7O- 3 167.0502 0.5
  169.0659 C12H9O- 1 169.0659 -0.02
  171.0452 C8H10ClNO- 1 171.0456 -2.78
  182.0375 C9H9ClNO- 1 182.0378 -1.85
  183.0452 C9H10ClNO- 1 183.0456 -2.66
  184.0528 C9H11ClNO- 1 184.0535 -3.37
  198.0559 C9H11ClN2O- 1 198.0565 -3.06
  199.0404 C15H5N- 1 199.0427 -11.8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0346 56428.4 254
  59.0502 16423.3 74
  101.0397 2690.2 12
  117.0346 6362.6 28
  127.0554 5177.8 23
  137.0395 2033.2 9
  139.0554 23153.8 104
  141.0707 5632.8 25
  156.0581 43742 197
  165.0346 180983.9 816
  167.0503 9851.5 44
  169.0659 221348.5 999
  171.0452 41114.1 185
  182.0375 5655.5 25
  183.0452 22372.3 100
  184.0528 15452.4 69
  198.0559 4033.3 18
  199.0404 8776.3 39
//