ACCESSION: MSBNK-LCSB-LU111705
RECORD_TITLE: Parinol; LC-ESI-QFT; MS2; CE: 75; 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 9636
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9635
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 19741428.5
MS$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$SPLASH: splash10-001i-9220000000-c16a131fe99934bd7be4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.4
56.0495 C3H6N+ 1 56.0495 0.04
75.0229 C6H3+ 1 75.0229 -0.27
78.0338 C5H4N+ 1 78.0338 -0.01
79.0416 C5H5N+ 1 79.0417 -0.43
80.0494 C5H6N+ 1 80.0495 -0.75
86.9996 C4H4Cl+ 1 86.9996 0.41
89.0387 C7H5+ 1 89.0386 1.47
96.0444 C5H6NO+ 1 96.0444 -0.27
110.0599 C6H8NO+ 1 110.06 -1.46
110.9995 C6H4Cl+ 1 110.9996 -0.64
115.0543 C9H7+ 1 115.0542 1.06
116.062 C9H8+ 1 116.0621 -0.62
125.0152 C7H6Cl+ 1 125.0153 -0.27
128.0621 C10H8+ 1 128.0621 0.34
129.0101 C6H6ClO+ 2 129.0102 -0.46
138.0105 C7H5ClN+ 2 138.0105 -0.21
138.9945 C7H4ClO+ 2 138.9945 0.07
139.0049 C9HNO+ 1 139.0053 -2.37
145.0646 C10H9O+ 2 145.0648 -1.04
149.0152 C9H6Cl+ 1 149.0153 -0.15
154.0651 C11H8N+ 1 154.0651 -0.49
155.0605 C9H12Cl+ 1 155.0622 -10.87
155.0729 C11H9N+ 1 155.073 -0.27
165.0698 C13H9+ 1 165.0699 -0.33
166.065 C12H8N+ 1 166.0651 -0.66
167.0729 C12H9N+ 1 167.073 -0.46
173.0153 C11H6Cl+ 1 173.0153 0.19
175.0308 C11H8Cl+ 1 175.0309 -0.39
182.0601 C12H8NO+ 1 182.06 0.19
183.0678 C12H9NO+ 1 183.0679 -0.21
189.0698 C15H9+ 1 189.0699 -0.48
190.0419 C11H9ClN+ 2 190.0418 0.56
191.0855 C15H11+ 1 191.0855 -0.35
199.0305 C13H8Cl+ 1 199.0309 -2.11
200.0262 C12H7ClN+ 2 200.0262 0.38
200.0386 C13H9Cl+ 1 200.0387 -0.85
201.034 C12H8ClN+ 2 201.034 -0.05
202.042 C12H9ClN+ 2 202.0418 0.73
202.0776 C16H10+ 1 202.0777 -0.6
203.0853 C16H11+ 1 203.0855 -1.25
204.0935 C16H12+ 1 204.0934 0.66
212.0387 C14H9Cl+ 1 212.0387 -0.13
213.0699 C17H9+ 1 213.0699 0.22
215.0855 C17H11+ 1 215.0855 -0.15
216.0932 C17H12+ 1 216.0934 -0.75
217.029 C12H8ClNO+ 1 217.0289 0.42
217.0648 C16H9O+ 2 217.0648 -0.12
217.1011 C17H13+ 1 217.1012 -0.58
218.0366 C12H9ClNO+ 1 218.0367 -0.32
219.0445 C12H10ClNO+ 1 219.0445 -0.36
223.0308 C15H8Cl+ 1 223.0309 -0.64
224.0389 C15H9Cl+ 1 224.0387 0.55
230.0966 C17H12N+ 1 230.0964 0.82
232.9919 C13H7Cl2+ 1 232.9919 -0.19
235.0076 C13H9Cl2+ 2 235.0076 0
240.0808 C18H10N+ 1 240.0808 0.28
241.0885 C18H11N+ 1 241.0886 -0.33
242.0963 C18H12N+ 1 242.0964 -0.43
243.0812 C15H14ClN+ 2 243.0809 1.26
243.1039 C18H13N+ 1 243.1043 -1.53
249.0464 C17H10Cl+ 1 249.0466 -0.48
250.0187 C13H10Cl2N+ 2 250.0185 1.04
252.0338 C16H9ClO+ 2 252.0336 0.6
259.0076 C15H9Cl2+ 1 259.0076 0.25
264.0573 C17H11ClN+ 1 264.0575 -0.64
266.073 C17H13ClN+ 1 266.0731 -0.24
275.0025 C15H9Cl2O+ 1 275.0025 0.16
275.0497 C18H10ClN+ 1 275.0496 0.34
276.0575 C18H11ClN+ 1 276.0575 0.19
277.0652 C18H12ClN+ 1 277.0653 -0.28
278.0732 C18H13ClN+ 1 278.0731 0.24
294.0681 C18H13ClNO+ 1 294.068 0.27
311.0256 C18H11Cl2N+ 1 311.0263 -2.23
312.0341 C18H12Cl2N+ 1 312.0341 -0.19
313.0418 C18H13Cl2N+ 1 313.042 -0.42
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
53.0386 1037974.5 101
56.0495 35012.6 3
75.0229 16191.5 1
78.0338 77967.9 7
79.0416 39570.6 3
80.0494 10207625 999
86.9996 57266.5 5
89.0387 19728.3 1
96.0444 635306.7 62
110.0599 18678.3 1
110.9995 18881.6 1
115.0543 24723.1 2
116.062 12880.4 1
125.0152 154777.5 15
128.0621 18532.5 1
129.0101 139213.8 13
138.0105 105066.6 10
138.9945 1846635.1 180
139.0049 349855.1 34
145.0646 14327.3 1
149.0152 130694.3 12
154.0651 67932.5 6
155.0605 14047.8 1
155.0729 32035.5 3
165.0698 98096.4 9
166.065 81401.6 7
167.0729 39359.2 3
173.0153 10954.6 1
175.0308 31691.5 3
182.0601 88066.8 8
183.0678 73846.9 7
189.0698 391060.9 38
190.0419 34326.9 3
191.0855 31764 3
199.0305 27784.3 2
200.0262 42443.2 4
200.0386 12207.3 1
201.034 72908 7
202.042 17186.1 1
202.0776 101088.8 9
203.0853 17971.7 1
204.0935 12084.6 1
212.0387 25895.5 2
213.0699 16965.1 1
215.0855 332164.2 32
216.0932 43390.2 4
217.029 13485.9 1
217.0648 89605 8
217.1011 82097.4 8
218.0366 559120.3 54
219.0445 16761.1 1
223.0308 69203.1 6
224.0389 21090.8 2
230.0966 19435 1
232.9919 40153.9 3
235.0076 11620.6 1
240.0808 46908.3 4
241.0885 445502.7 43
242.0963 342393.8 33
243.0812 20924.6 2
243.1039 50805.7 4
249.0464 70267.1 6
250.0187 22431.1 2
252.0338 77806.3 7
259.0076 95723.7 9
264.0573 18542.8 1
266.073 14140.6 1
275.0025 19387.5 1
275.0497 25728.9 2
276.0575 241569.8 23
277.0652 518360 50
278.0732 63168.8 6
294.0681 13274.8 1
311.0256 21956.1 2
312.0341 105964.8 10
313.0418 42842.3 4
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