ACCESSION: MSBNK-LCSB-LU111753
RECORD_TITLE: Parinol; 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 1117
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5061
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5058
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Parinol
CH$NAME: bis(4-chlorophenyl)-pyridin-3-ylmethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₃Cl₂NO
CH$EXACT_MASS: 329.0374
CH$SMILES: OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C1=CC=CN=C1
CH$IUPAC: InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H
CH$LINK: CAS 17781-31-6
CH$LINK: PUBCHEM CID:28768
CH$LINK: INCHIKEY NBNTWDUNCHRWMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26760

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

MS$FOCUSED_ION: BASE_PEAK 266.9986
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0301
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 625419.1503906
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$SPLASH: splash10-03xr-0890000000-e6cea42aefb120fa3547
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0007 C6H4Cl- 1 111.0007 -0.41
  215.0145 C12H6ClNO- 1 215.0143 0.61
  216.0225 C12H7ClNO- 1 216.0222 1.39
  247.9799 C13H6Cl2O- 1 247.9801 -0.69
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  111.0007 13618.4 999
  215.0145 5779.2 423
  216.0225 6356.9 466
  247.9799 2620.2 192
//