ACCESSION: MSBNK-LCSB-LU139205
RECORD_TITLE: 2-phenylphenate tetrahydrate; 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 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 9398
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9393
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.023 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1680544.09375
MS$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$SPLASH: splash10-0fb9-0900000000-7367ed3c337d30a33296
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.67
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.21
65.0385 C5H5+ 1 65.0386 -1.9
83.0855 C6H11+ 1 83.0855 -0.35
91.0543 C7H7+ 1 91.0542 0.27
95.049 C6H7O+ 1 95.0491 -1.74
103.0542 C8H7+ 1 103.0542 -0.15
115.0543 C9H7+ 1 115.0542 0.32
116.062 C9H8+ 1 116.0621 -0.37
117.0698 C9H9+ 1 117.0699 -0.6
126.0464 C10H6+ 1 126.0464 -0.17
127.0543 C10H7+ 1 127.0542 0.58
128.0621 C10H8+ 1 128.0621 0.07
129.0698 C10H9+ 1 129.0699 -0.27
131.0492 C9H7O+ 1 131.0491 0.66
141.0698 C11H9+ 1 141.0699 -0.24
142.0777 C11H10+ 1 142.0777 0
143.0491 C10H7O+ 1 143.0491 -0.03
143.0856 C11H11+ 1 143.0855 0.23
144.0571 C10H8O+ 1 144.057 0.94
145.0649 C10H9O+ 1 145.0648 0.43
151.0543 C12H7+ 1 151.0542 0.66
152.0621 C12H8+ 1 152.0621 0.47
153.0699 C12H9+ 1 153.0699 0.19
154.0777 C12H10+ 1 154.0777 -0.28
156.0571 C11H8O+ 1 156.057 1.09
159.0806 C11H11O+ 1 159.0804 1.03
169.0649 C12H9O+ 1 169.0648 0.51
170.0728 C12H10O+ 1 170.0726 1.24
171.0805 C12H11O+ 1 171.0804 0.45
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0179 17343.1 19
55.0542 26356.8 29
57.0699 18648.7 21
65.0385 7575.3 8
83.0855 13371.7 15
91.0543 43710.8 49
95.049 3330.7 3
103.0542 26862.4 30
115.0543 105060.1 119
116.062 2227.5 2
117.0698 8968.5 10
126.0464 2965.5 3
127.0543 49073.2 55
128.0621 880482.2 999
129.0698 34521.4 39
131.0492 7889.6 8
141.0698 43889.5 49
142.0777 10463.5 11
143.0491 10410.9 11
143.0856 90821.9 103
144.0571 15693.4 17
145.0649 111144.3 126
151.0543 4854.1 5
152.0621 471231.5 534
153.0699 161208.6 182
154.0777 5219 5
156.0571 4628.4 5
159.0806 1860.5 2
169.0649 48229.9 54
170.0728 11880.7 13
171.0805 63256.3 71
//
