ACCESSION: MSBNK-LCSB-LU111704
RECORD_TITLE: Parinol; 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 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 9663
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9662
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.413 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 18707662
MS$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$SPLASH: splash10-001i-9120000000-10e16459b70817f6334e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.61
56.0495 C3H6N+ 1 56.0495 0.44
78.0338 C5H4N+ 1 78.0338 -0.4
79.0417 C5H5N+ 1 79.0417 0.15
80.0494 C5H6N+ 1 80.0495 -0.66
81.0334 C5H5O+ 2 81.0335 -0.8
96.0444 C5H6NO+ 1 96.0444 0.04
125.0153 C7H6Cl+ 1 125.0153 0.09
128.0621 C10H8+ 1 128.0621 0.7
129.0102 C6H6ClO+ 2 129.0102 0.6
137.0153 C8H6Cl+ 1 137.0153 -0.02
138.0105 C7H5ClN+ 2 138.0105 0.24
138.9945 C7H4ClO+ 2 138.9945 0.07
140.026 C7H7ClN+ 2 140.0262 -1.26
149.0152 C9H6Cl+ 1 149.0153 -0.05
151.0311 C9H8Cl+ 1 151.0309 1.3
154.0651 C11H8N+ 1 154.0651 0.01
155.073 C11H9N+ 1 155.073 0.42
165.0699 C13H9+ 1 165.0699 0.23
166.0652 C12H8N+ 1 166.0651 0.44
167.073 C12H9N+ 1 167.073 0.46
175.0309 C11H8Cl+ 1 175.0309 -0.3
182.0601 C12H8NO+ 1 182.06 0.28
183.0679 C12H9NO+ 1 183.0679 0.29
189.0698 C15H9+ 1 189.0699 -0.16
190.0417 C11H9ClN+ 2 190.0418 -0.64
191.0856 C15H11+ 1 191.0855 0.45
199.031 C13H8Cl+ 1 199.0309 0.49
200.0261 C12H7ClN+ 2 200.0262 -0.31
200.0386 C13H9Cl+ 1 200.0387 -0.55
201.0339 C12H8ClN+ 2 201.034 -0.36
202.0419 C12H9ClN+ 2 202.0418 0.35
202.0777 C16H10+ 1 202.0777 -0.15
203.0498 C12H10ClN+ 2 203.0496 0.68
212.0389 C14H9Cl+ 1 212.0387 0.66
215.0855 C17H11+ 1 215.0855 0.07
216.0936 C17H12+ 1 216.0934 1.01
217.0289 C12H8ClNO+ 1 217.0289 0
217.0648 C16H9O+ 2 217.0648 0.09
217.1011 C17H13+ 1 217.1012 -0.37
218.0367 C12H9ClNO+ 1 218.0367 -0.18
219.0445 C12H10ClNO+ 1 219.0445 -0.08
223.0309 C15H8Cl+ 1 223.0309 0.18
224.0388 C15H9Cl+ 1 224.0387 0.21
226.0545 C15H11Cl+ 1 226.0544 0.4
230.0971 C17H12N+ 1 230.0964 2.74
232.9922 C13H7Cl2+ 1 232.9919 1.25
235.0077 C13H9Cl2+ 2 235.0076 0.71
237.0463 C16H10Cl+ 1 237.0466 -1.01
240.0808 C18H10N+ 1 240.0808 0.02
241.0886 C18H11N+ 1 241.0886 0.05
242.0964 C18H12N+ 1 242.0964 0.08
243.0812 C15H14ClN+ 2 243.0809 1.2
249.0464 C17H10Cl+ 1 249.0466 -0.61
250.0185 C13H10Cl2N+ 2 250.0185 0.07
250.0541 C17H11Cl+ 1 250.0544 -1.19
251.0024 C13H9Cl2O+ 1 251.0025 -0.19
251.0621 C17H12Cl+ 1 251.0622 -0.61
252.0337 C16H9ClO+ 2 252.0336 0.29
252.0698 C17H13Cl+ 1 252.07 -0.83
259.0076 C15H9Cl2+ 1 259.0076 0.14
264.0574 C17H11ClN+ 1 264.0575 -0.06
266.0737 C17H13ClN+ 1 266.0731 2.28
275.0024 C15H9Cl2O+ 1 275.0025 -0.5
275.05 C18H10ClN+ 1 275.0496 1.23
276.0576 C18H11ClN+ 1 276.0575 0.53
277.0653 C18H12ClN+ 1 277.0653 0.16
278.0492 C18H11ClO+ 2 278.0493 -0.51
278.073 C18H13ClN+ 1 278.0731 -0.42
285.0232 C17H11Cl2+ 1 285.0232 0.01
287.0028 C16H9Cl2O+ 1 287.0025 1.04
294.0682 C18H13ClNO+ 1 294.068 0.58
311.0263 C18H11Cl2N+ 1 311.0263 0.13
312.0343 C18H12Cl2N+ 1 312.0341 0.49
313.0419 C18H13Cl2N+ 1 313.042 -0.03
330.0449 C18H14Cl2NO+ 1 330.0447 0.54
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
53.0386 538197.6 44
56.0495 35806.5 2
78.0338 37919.7 3
79.0417 28125.7 2
80.0494 12118962 999
81.0334 12306.3 1
96.0444 377634.2 31
125.0153 239571.1 19
128.0621 12713.2 1
129.0102 25013.9 2
137.0153 16218.7 1
138.0105 47699 3
138.9945 1610763.5 132
140.026 13269 1
149.0152 101889 8
151.0311 12427.2 1
154.0651 35991.4 2
155.073 22619 1
165.0699 49408.9 4
166.0652 20189.5 1
167.073 13625.5 1
175.0309 74543.3 6
182.0601 175934.7 14
183.0679 118517.3 9
189.0698 116783.8 9
190.0417 44841 3
191.0856 14077 1
199.031 26080.5 2
200.0261 48174.9 3
200.0386 17282.8 1
201.0339 88482.1 7
202.0419 14760.2 1
202.0777 33031.7 2
203.0498 19759.8 1
212.0389 13399.6 1
215.0855 248897.8 20
216.0936 40452.1 3
217.0289 21438.7 1
217.0648 55497.9 4
217.1011 157315.4 12
218.0367 376946.9 31
219.0445 123485 10
223.0309 24073.5 1
224.0388 18685.1 1
226.0545 29841.4 2
230.0971 18398.8 1
232.9922 15338.1 1
235.0077 52526.3 4
237.0463 12915.2 1
240.0808 15382.5 1
241.0886 132227.3 10
242.0964 227178.8 18
243.0812 26514.7 2
249.0464 60675.4 5
250.0185 113084.5 9
250.0541 30091.1 2
251.0024 118665.9 9
251.0621 17716.4 1
252.0337 203054.3 16
252.0698 75533.9 6
259.0076 232756 19
264.0574 14589.8 1
266.0737 16432.2 1
275.0024 39151.4 3
275.05 13530.3 1
276.0576 216975.2 17
277.0653 989254.1 81
278.0492 27512.8 2
278.073 54693.1 4
285.0232 34333.6 2
287.0028 15490.3 1
294.0682 37543.6 3
311.0263 41715.6 3
312.0343 175329.6 14
313.0419 229675.3 18
330.0449 138265.8 11
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