ACCESSION: MSBNK-LCSB-LU111702
RECORD_TITLE: Parinol; 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 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 9713
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9711
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.413 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0447
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20860887
MS$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$SPLASH: splash10-001i-0009000000-a8138c95628cb2bd5dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0494 C5H6N+ 1 80.0495 -0.56
125.0153 C7H6Cl+ 1 125.0153 0.15
138.994 C7H4ClO+ 2 138.9945 -3.99
175.0309 C11H8Cl+ 1 175.0309 -0.3
182.0603 C12H8NO+ 1 182.06 1.37
218.0365 C12H9ClNO+ 1 218.0367 -1.02
219.0439 C12H10ClNO+ 1 219.0445 -2.94
235.0068 C13H9Cl2+ 2 235.0076 -3.38
250.0185 C13H10Cl2N+ 2 250.0185 0.19
251.0019 C13H9Cl2O+ 1 251.0025 -2.56
252.0333 C16H9ClO+ 2 252.0336 -1.46
252.0701 C17H13Cl+ 1 252.07 0.2
259.0083 C15H9Cl2+ 1 259.0076 2.96
275.002 C15H9Cl2O+ 1 275.0025 -1.72
276.057 C18H11ClN+ 1 276.0575 -1.46
277.0654 C18H12ClN+ 1 277.0653 0.49
285.0231 C17H11Cl2+ 1 285.0232 -0.63
287.0029 C16H9Cl2O+ 1 287.0025 1.57
287.0387 C17H13Cl2+ 1 287.0389 -0.48
295.0741 C18H14ClNO+ 1 295.0758 -5.97
312.0341 C18H12Cl2N+ 1 312.0341 -0.1
313.0418 C18H13Cl2N+ 1 313.042 -0.51
330.0447 C18H14Cl2NO+ 1 330.0447 -0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
80.0494 1606954 95
125.0153 86252.3 5
138.994 37056.4 2
175.0309 36887.9 2
182.0603 23629 1
218.0365 124850 7
219.0439 32110.3 1
235.0068 23444.8 1
250.0185 32597.5 1
251.0019 38842.9 2
252.0333 21466.9 1
252.0701 83515 4
259.0083 22397.8 1
275.002 37123.3 2
276.057 28380.8 1
277.0654 150972.3 9
285.0231 46917.8 2
287.0029 46335.4 2
287.0387 79089.8 4
295.0741 27887.8 1
312.0341 200939.8 11
313.0418 41985.1 2
330.0447 16739974 999
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