ACCESSION: MSBNK-LCSB-LU128853
RECORD_TITLE: Phenolphthalin; LC-ESI-QFT; MS2; CE: 45; 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 1288
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3838
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3835
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Phenolphthalin
CH$NAME: 2-[bis(4-hydroxyphenyl)methyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H16O4
CH$EXACT_MASS: 320.1049
CH$SMILES: OC(=O)C1=C(C=CC=C1)C(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)
CH$LINK: CAS
81-90-3
CH$LINK: CHEBI
34915
CH$LINK: KEGG
C14223
CH$LINK: PUBCHEM
CID:66494
CH$LINK: INCHIKEY
FFFPYJTVNSSLBQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
59865
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
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$CHROMATOGRAPHY: RETENTION_TIME 15.585 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 215.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16127369.37939
MS$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$SPLASH: splash10-00di-0090000000-c0177626070280ab089f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0346 C6H5O- 1 93.0346 0.24
153.071 C12H9- 1 153.071 0.11
169.0659 C12H9O- 1 169.0659 0.34
180.0582 C13H8O- 1 180.0581 0.49
181.0659 C13H9O- 1 181.0659 0.09
195.0449 C13H7O2- 1 195.0452 -1.22
196.053 C13H8O2- 1 196.053 -0.03
197.0608 C13H9O2- 1 197.0608 -0.17
205.066 C15H9O- 1 205.0659 0.64
213.0554 C13H9O3- 1 213.0557 -1.7
219.0818 C16H11O- 1 219.0815 1.05
223.0406 C14H7O3- 1 223.0401 2.25
224.0479 C14H8O3- 1 224.0479 0.21
227.0871 C18H11- 1 227.0866 2.12
231.0814 C17H11O- 1 231.0815 -0.55
232.0897 C17H12O- 1 232.0894 1.43
233.0971 C17H13O- 1 233.0972 -0.33
243.0813 C18H11O- 1 243.0815 -1.07
245.0971 C18H13O- 1 245.0972 -0.43
247.112 C18H15O- 1 247.1128 -3.56
257.0973 C19H13O- 1 257.0972 0.43
260.0849 C18H12O2- 1 260.0843 2.3
271.077 C19H11O2- 1 271.0765 2
272.0845 C19H12O2- 1 272.0843 0.93
273.0921 C19H13O2- 1 273.0921 0.1
275.108 C19H15O2- 1 275.1078 1.01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
93.0346 122157.4 17
153.071 15302.3 2
169.0659 12246.7 1
180.0582 150026.5 20
181.0659 142097.9 19
195.0449 37086.6 5
196.053 91204 12
197.0608 44532.9 6
205.066 14208.8 1
213.0554 13849 1
219.0818 15419.6 2
223.0406 17906.7 2
224.0479 8778.4 1
227.0871 13937.9 1
231.0814 26396.2 3
232.0897 7617.9 1
233.0971 17388.5 2
243.0813 63367.1 8
245.0971 89246.5 12
247.112 14509 2
257.0973 11774.8 1
260.0849 7830.5 1
271.077 32248.1 4
272.0845 933578.4 130
273.0921 7155709 999
275.108 34184.6 4
//
