ACCESSION: MSBNK-LCSB-LU124453
RECORD_TITLE: Nuarimol; 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 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 4391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4388
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 1653637.418457
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$SPLASH: splash10-014i-1900000000-37087253778175de9eb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 2 57.0346 -0.63
  59.0502 C3H7O- 2 59.0502 -0.17
  117.0346 C8H5O- 3 117.0346 0.11
  127.0552 C10H7- 3 127.0553 -0.92
  139.0554 C11H7- 3 139.0553 0.74
  156.0581 C11H8O- 2 156.0581 0.52
  165.0346 C12H5O- 3 165.0346 0.01
  167.0502 C12H7O- 3 167.0502 -0.14
  168.0581 C12H8O- 2 168.0581 0.06
  169.0659 C12H9O- 1 169.0659 0.16
  171.0452 C8H10ClNO- 1 171.0456 -2.34
  182.0374 C9H9ClNO- 1 182.0378 -2.36
  183.0452 C9H10ClNO- 1 183.0456 -2.41
  184.053 C9H11ClNO- 1 184.0535 -2.29
  198.056 C9H11ClN2O- 1 198.0565 -2.52
  199.0401 C15H5N- 1 199.0427 -13.1
  210.0558 C10H11ClN2O- 1 210.0565 -3.46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0346 56106.8 246
  59.0502 26007.3 114
  117.0346 3325 14
  127.0552 7025.1 30
  139.0554 12519 55
  156.0581 56678.7 249
  165.0346 135716.8 596
  167.0502 48095.9 211
  168.0581 6298.8 27
  169.0659 227221 999
  171.0452 87921 386
  182.0374 7950.4 34
  183.0452 26267.6 115
  184.053 52437.6 230
  198.056 25298.5 111
  199.0401 17372.8 76
  210.0558 2819.6 12
//