ACCESSION: MSBNK-LCSB-LU139206
RECORD_TITLE: 2-phenylphenate tetrahydrate; 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 1392
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9365
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9363
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-phenylphenate tetrahydrate
CH$NAME: 2-phenylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10O
CH$EXACT_MASS: 170.0732
CH$SMILES: OC1=C(C=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
CH$LINK: CAS
90-43-7
CH$LINK: CHEBI
17043
CH$LINK: KEGG
C02499
CH$LINK: PUBCHEM
CID:7017
CH$LINK: INCHIKEY
LLEMOWNGBBNAJR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13839012
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.023 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1477275.5
MS$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$SPLASH: splash10-0fb9-0900000000-5827d728038379d851ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.21
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.67
65.0386 C5H5+ 1 65.0386 -0.37
83.0855 C6H11+ 1 83.0855 0.02
91.0542 C7H7+ 1 91.0542 0.1
95.0493 C6H7O+ 1 95.0491 1.15
103.0542 C8H7+ 1 103.0542 -0.08
115.0542 C9H7+ 1 115.0542 0.18
116.062 C9H8+ 1 116.0621 -0.44
117.0699 C9H9+ 1 117.0699 -0.21
126.0463 C10H6+ 1 126.0464 -0.59
127.0542 C10H7+ 1 127.0542 0.1
128.062 C10H8+ 1 128.0621 -0.05
129.0698 C10H9+ 1 129.0699 -0.62
131.0494 C9H7O+ 1 131.0491 1.71
141.0698 C11H9+ 1 141.0699 -0.45
142.0779 C11H10+ 1 142.0777 1.72
143.049 C10H7O+ 1 143.0491 -0.99
143.0856 C11H11+ 1 143.0855 0.76
144.057 C10H8O+ 1 144.057 0.52
145.0648 C10H9O+ 1 145.0648 0.22
151.0544 C12H7+ 1 151.0542 1.36
152.0621 C12H8+ 1 152.0621 0.27
153.07 C12H9+ 1 153.0699 0.49
154.0776 C12H10+ 1 154.0777 -0.88
159.0805 C11H11O+ 1 159.0804 0.08
169.0648 C12H9O+ 1 169.0648 0.24
170.0726 C12H10O+ 1 170.0726 -0.19
171.0804 C12H11O+ 1 171.0804 -0.26
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0178 10758.8 15
55.0543 33385.8 48
57.0699 10339.9 14
65.0386 14475.3 20
83.0855 4168 6
91.0542 59365.4 85
95.0493 12988.4 18
103.0542 29045.4 41
115.0542 107174 154
116.062 7731.9 11
117.0699 5046.1 7
126.0463 10585.2 15
127.0542 68438.3 98
128.062 692196 999
129.0698 12204 17
131.0494 4677.4 6
141.0698 38835.9 56
142.0779 9376.4 13
143.049 3388.7 4
143.0856 21619.7 31
144.057 17320.3 24
145.0648 92778.8 133
151.0544 5367.6 7
152.0621 450296.3 649
153.07 52996.8 76
154.0776 2305.8 3
159.0805 1910.5 2
169.0648 56142.1 81
170.0726 7423.9 10
171.0804 12586.3 18
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