ACCESSION: MSBNK-LCSB-LU111706
RECORD_TITLE: Parinol; LC-ESI-QFT; MS2; CE: 90; 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 9624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9623
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 19268115.75
MS$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$SPLASH: splash10-001i-9320000000-09e7f0cb8f8215e7ed03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.03
55.0178 C3H3O+ 2 55.0178 -0.29
56.0495 C3H6N+ 1 56.0495 0.17
75.0228 C6H3+ 1 75.0229 -1.39
78.0338 C5H4N+ 1 78.0338 -0.6
79.0179 C5H3O+ 2 79.0178 0.12
79.0416 C5H5N+ 1 79.0417 -0.43
80.0494 C5H6N+ 1 80.0495 -1.13
86.9996 C4H4Cl+ 1 86.9996 -0.38
89.0386 C7H5+ 1 89.0386 -0.24
90.0464 C7H6+ 1 90.0464 0.03
93.0333 C6H5O+ 2 93.0335 -2.2
94.0412 C6H6O+ 2 94.0413 -0.77
96.0443 C5H6NO+ 1 96.0444 -0.67
98.9994 C5H4Cl+ 1 98.9996 -2.02
110.06 C6H8NO+ 1 110.06 -0.21
110.9995 C6H4Cl+ 1 110.9996 -1.13
111.044 C3H10ClNO+ 1 111.0445 -5.26
114.9943 C5H4ClO+ 2 114.9945 -1.79
115.0543 C9H7+ 1 115.0542 0.53
116.0619 C9H8+ 1 116.0621 -1.15
125.0152 C7H6Cl+ 1 125.0153 -0.15
128.0024 C6H5ClO+ 2 128.0023 0.23
128.062 C10H8+ 1 128.0621 -0.49
129.01 C6H6ClO+ 2 129.0102 -0.94
138.0105 C7H5ClN+ 2 138.0105 0.02
138.9946 C7H4ClO+ 2 138.9945 0.4
139.0054 C9HNO+ 1 139.0053 0.81
140.0618 C11H8+ 1 140.0621 -1.76
145.0645 C10H9O+ 2 145.0648 -2.3
149.0152 C9H6Cl+ 1 149.0153 -0.25
154.065 C11H8N+ 1 154.0651 -1.08
155.0608 C9H12Cl+ 1 155.0622 -9.01
155.0728 C11H9N+ 1 155.073 -1.06
156.0805 C11H10N+ 1 156.0808 -2.02
165.0698 C13H9+ 1 165.0699 -0.42
166.065 C12H8N+ 1 166.0651 -0.75
167.0728 C12H9N+ 1 167.073 -0.82
173.0152 C11H6Cl+ 1 173.0153 -0.51
175.0306 C11H8Cl+ 1 175.0309 -1.61
182.06 C12H8NO+ 1 182.06 -0.14
183.0678 C12H9NO+ 1 183.0679 -0.46
189.0697 C15H9+ 1 189.0699 -0.8
190.0417 C11H9ClN+ 2 190.0418 -0.56
191.0854 C15H11+ 1 191.0855 -0.43
199.0309 C13H8Cl+ 1 199.0309 -0.27
200.0262 C12H7ClN+ 2 200.0262 0.3
201.0338 C12H8ClN+ 2 201.034 -1.11
202.0417 C12H9ClN+ 2 202.0418 -0.55
202.0775 C16H10+ 1 202.0777 -0.75
203.0855 C16H11+ 1 203.0855 0.03
204.0927 C16H12+ 1 204.0934 -3.23
212.038 C14H9Cl+ 1 212.0387 -3.3
213.0697 C17H9+ 1 213.0699 -0.64
214.0774 C17H10+ 1 214.0777 -1.32
215.0854 C17H11+ 1 215.0855 -0.57
216.0808 C16H10N+ 1 216.0808 0.11
216.0931 C17H12+ 1 216.0934 -1.32
217.0288 C12H8ClNO+ 1 217.0289 -0.28
217.0646 C16H9O+ 2 217.0648 -0.68
217.0886 C16H11N+ 1 217.0886 0
217.1011 C17H13+ 1 217.1012 -0.58
218.0365 C12H9ClNO+ 1 218.0367 -0.81
223.0306 C15H8Cl+ 1 223.0309 -1.19
230.0963 C17H12N+ 1 230.0964 -0.71
232.9918 C13H7Cl2+ 1 232.9919 -0.64
240.0805 C18H10N+ 1 240.0808 -1.18
241.0884 C18H11N+ 1 241.0886 -0.71
242.0963 C18H12N+ 1 242.0964 -0.62
243.104 C18H13N+ 1 243.1043 -0.9
246.0674 C14H13ClNO+ 1 246.068 -2.68
249.0464 C17H10Cl+ 1 249.0466 -0.42
251.0494 C16H10ClN+ 1 251.0496 -0.79
252.0331 C16H9ClO+ 2 252.0336 -2.07
259.0076 C15H9Cl2+ 1 259.0076 0.02
264.0573 C17H11ClN+ 1 264.0575 -0.64
275.0492 C18H10ClN+ 1 275.0496 -1.44
276.0574 C18H11ClN+ 1 276.0575 -0.36
277.0651 C18H12ClN+ 1 277.0653 -0.5
278.0729 C18H13ClN+ 1 278.0731 -0.64
312.0338 C18H12Cl2N+ 1 312.0341 -1.07
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
53.0386 1532118.9 205
55.0178 9099.2 1
56.0495 25888.8 3
75.0228 80356.6 10
78.0338 117135.8 15
79.0179 11474 1
79.0416 47666.8 6
80.0494 7458338 999
86.9996 138052.5 18
89.0386 28674.7 3
90.0464 10055.8 1
93.0333 16978.4 2
94.0412 12490.8 1
96.0443 688202.3 92
98.9994 16573.9 2
110.06 18078.9 2
110.9995 53196.6 7
111.044 39136 5
114.9943 11585.3 1
115.0543 23352.5 3
116.0619 13804.5 1
125.0152 106328.9 14
128.0024 14575.7 1
128.062 33215.9 4
129.01 357408.6 47
138.0105 87295.6 11
138.9946 1273919.5 170
139.0054 774722.2 103
140.0618 16680.5 2
145.0645 12532.7 1
149.0152 138830.5 18
154.065 94491.8 12
155.0608 21549.5 2
155.0728 27619.6 3
156.0805 9134.6 1
165.0698 111986.7 14
166.065 149125.4 19
167.0728 64796.3 8
173.0152 17546.8 2
175.0306 8960.7 1
182.06 69565.8 9
183.0678 54373.2 7
189.0697 535928.1 71
190.0417 16066.5 2
191.0854 28054.4 3
199.0309 32343.5 4
200.0262 23665 3
201.0338 48841.6 6
202.0417 7720.7 1
202.0775 118042.9 15
203.0855 22826.1 3
204.0927 9467 1
212.038 17925.4 2
213.0697 54331.8 7
214.0774 21104.7 2
215.0854 370434.4 49
216.0808 9471.3 1
216.0931 30391.8 4
217.0288 8546.6 1
217.0646 62467.5 8
217.0886 9625.3 1
217.1011 14854.7 1
218.0365 428584.5 57
223.0306 59779.9 8
230.0963 18980.7 2
232.9918 41643.8 5
240.0805 127145.1 17
241.0884 611270.3 81
242.0963 195567.6 26
243.104 43482 5
246.0674 10204.6 1
249.0464 57651.5 7
251.0494 7518.9 1
252.0331 14533.9 1
259.0076 16522.3 2
264.0573 12253.9 1
275.0492 42387.6 5
276.0574 157316.2 21
277.0651 302756.5 40
278.0729 12935.6 1
312.0338 16016 2
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