ACCESSION: MSBNK-LCSB-LU111703
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 9691
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9690
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.413 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 23001550
MS$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$SPLASH: splash10-001i-9133000000-009d03f9ce3bd1ceebba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.4
56.0495 C3H6N+ 1 56.0495 0.31
80.0494 C5H6N+ 1 80.0495 -0.75
96.0444 C5H6NO+ 1 96.0444 0.04
125.0153 C7H6Cl+ 1 125.0153 -0.03
137.0152 C8H6Cl+ 1 137.0153 -0.13
138.9945 C7H4ClO+ 2 138.9945 -0.26
140.0263 C7H7ClN+ 2 140.0262 0.92
149.0153 C9H6Cl+ 1 149.0153 0.05
151.031 C9H8Cl+ 1 151.0309 0.49
154.0649 C11H8N+ 1 154.0651 -1.38
163.0306 C10H8Cl+ 1 163.0309 -1.82
175.0309 C11H8Cl+ 1 175.0309 0.14
182.0601 C12H8NO+ 1 182.06 0.11
183.068 C12H9NO+ 1 183.0679 0.71
200.0263 C12H7ClN+ 2 200.0262 0.76
200.0387 C13H9Cl+ 1 200.0387 -0.09
201.0338 C12H8ClN+ 2 201.034 -0.66
203.0495 C12H10ClN+ 2 203.0496 -0.45
215.0854 C17H11+ 1 215.0855 -0.5
216.0936 C17H12+ 1 216.0934 0.94
217.0288 C12H8ClNO+ 1 217.0289 -0.63
217.1011 C17H13+ 1 217.1012 -0.23
218.0367 C12H9ClNO+ 1 218.0367 -0.25
219.0446 C12H10ClNO+ 1 219.0445 0.06
226.0545 C15H11Cl+ 1 226.0544 0.53
235.0076 C13H9Cl2+ 2 235.0076 0
237.0465 C16H10Cl+ 1 237.0466 -0.17
241.089 C18H11N+ 1 241.0886 1.57
242.0958 C18H12N+ 1 242.0964 -2.57
249.0462 C17H10Cl+ 1 249.0466 -1.28
250.0185 C13H10Cl2N+ 2 250.0185 -0.11
250.0543 C17H11Cl+ 1 250.0544 -0.4
251.0024 C13H9Cl2O+ 1 251.0025 -0.37
251.0614 C17H12Cl+ 1 251.0622 -3.17
252.0337 C16H9ClO+ 2 252.0336 0.17
252.0699 C17H13Cl+ 1 252.07 -0.59
259.0075 C15H9Cl2+ 1 259.0076 -0.45
261.0232 C15H11Cl2+ 1 261.0232 -0.29
266.073 C17H13ClN+ 1 266.0731 -0.24
267.0805 C17H14ClN+ 1 267.0809 -1.53
272.0151 C16H10Cl2+ 1 272.0154 -1.22
275.0025 C15H9Cl2O+ 1 275.0025 -0.17
276.0574 C18H11ClN+ 1 276.0575 -0.25
277.0653 C18H12ClN+ 1 277.0653 0.05
278.0494 C18H11ClO+ 2 278.0493 0.48
285.0232 C17H11Cl2+ 1 285.0232 -0.2
287.0023 C16H9Cl2O+ 1 287.0025 -0.77
287.0393 C17H13Cl2+ 1 287.0389 1.33
294.0677 C18H13ClNO+ 1 294.068 -0.98
295.076 C18H14ClNO+ 1 295.0758 0.44
311.0264 C18H11Cl2N+ 1 311.0263 0.33
312.0341 C18H12Cl2N+ 1 312.0341 0
313.0193 C18H11Cl2O+ 1 313.0181 3.7
313.0418 C18H13Cl2N+ 1 313.042 -0.51
330.0448 C18H14Cl2NO+ 1 330.0447 0.26
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0386 163197.5 15
56.0495 35153.4 3
80.0494 10580357 999
96.0444 115384 10
125.0153 337764.1 31
137.0152 18635.8 1
138.9945 502173.2 47
140.0263 19372.8 1
149.0153 46687.8 4
151.031 28793.1 2
154.0649 11889.3 1
163.0306 12956.3 1
175.0309 144624.8 13
182.0601 210552.7 19
183.068 79327.7 7
200.0263 34668.4 3
200.0387 12250.5 1
201.0338 44812.8 4
203.0495 27943.6 2
215.0854 107550.8 10
216.0936 51857.8 4
217.0288 11383.6 1
217.1011 104502.8 9
218.0367 356352.8 33
219.0446 164706.6 15
226.0545 28262.7 2
235.0076 96768.8 9
237.0465 16661.6 1
241.089 19888.7 1
242.0958 33247 3
249.0462 37699.5 3
250.0185 166665.9 15
250.0543 76312.4 7
251.0024 256938.1 24
251.0614 32280.5 3
252.0337 217331.5 20
252.0699 277023.2 26
259.0075 219149.8 20
261.0232 18728 1
266.073 19174.9 1
267.0805 20284.2 1
272.0151 13966.9 1
275.0025 102951.9 9
276.0574 182505 17
277.0653 1150182.9 108
278.0494 68513.5 6
285.0232 130153.9 12
287.0023 85147 8
287.0393 57406.8 5
294.0677 64360.3 6
295.076 22368.6 2
311.0264 35466.3 3
312.0341 357832.2 33
313.0193 35540.8 3
313.0418 365830.2 34
330.0448 3971811.2 375
//
