ACCESSION: MSBNK-LCSB-LU139204
RECORD_TITLE: 2-phenylphenate tetrahydrate; 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 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 9412
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9407
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.023 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1543729.78125
MS$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$SPLASH: splash10-0fb9-0900000000-e17d8f02078a8e4e9061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.87
55.0542 C4H7+ 1 55.0542 0.1
57.0699 C4H9+ 1 57.0699 0.27
65.0385 C5H5+ 1 65.0386 -1.31
83.0856 C6H11+ 1 83.0855 0.48
91.0544 C7H7+ 1 91.0542 1.69
103.0542 C8H7+ 1 103.0542 -0.15
115.0543 C9H7+ 1 115.0542 0.65
117.0701 C9H9+ 1 117.0699 1.82
127.0542 C10H7+ 1 127.0542 0.16
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.09
131.0495 C9H7O+ 1 131.0491 2.87
141.07 C11H9+ 1 141.0699 0.74
142.0775 C11H10+ 1 142.0777 -1.18
143.0495 C10H7O+ 1 143.0491 2.74
143.0856 C11H11+ 1 143.0855 0.66
144.0573 C10H8O+ 1 144.057 2.42
145.0649 C10H9O+ 1 145.0648 0.64
152.0622 C12H8+ 1 152.0621 0.67
153.0699 C12H9+ 1 153.0699 0.39
154.078 C12H10+ 1 154.0777 1.8
156.0569 C11H8O+ 1 156.057 -0.18
159.0807 C11H11O+ 1 159.0804 1.9
169.0648 C12H9O+ 1 169.0648 0.06
170.0729 C12H10O+ 1 170.0726 1.78
171.0805 C12H11O+ 1 171.0804 0.54
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0179 21811 32
55.0542 18887.3 27
57.0699 15907.3 23
65.0385 4053.3 6
83.0856 14980 22
91.0544 11660.2 17
103.0542 19918 29
115.0543 69739.7 103
117.0701 4052.3 6
127.0542 19288.3 28
128.0621 673984.8 999
129.0699 46803.2 69
131.0495 4759.8 7
141.07 34255 50
142.0775 8464.3 12
143.0495 15120.7 22
143.0856 239844.4 355
144.0573 4655.1 6
145.0649 90971.4 134
152.0622 223075 330
153.0699 244102.7 361
154.078 4457.3 6
156.0569 3651.5 5
159.0807 2460.8 3
169.0648 24791 36
170.0729 12735.4 18
171.0805 239273.3 354
//
