ACCESSION: MSBNK-LCSB-LU128854
RECORD_TITLE: Phenolphthalin; 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 1288
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3797
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3795
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.574 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 319.0974
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12121735.41357
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$SPLASH: splash10-00di-0190000000-eee18990e8d0f087dd7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.13
  152.0632 C12H8- 1 152.0631 0.4
  153.0713 C12H9- 1 153.071 1.81
  167.0504 C12H7O- 1 167.0502 0.77
  169.0661 C12H9O- 1 169.0659 0.96
  180.0581 C13H8O- 1 180.0581 0.24
  181.0659 C13H9O- 1 181.0659 0
  195.0451 C13H7O2- 1 195.0452 -0.29
  196.053 C13H8O2- 1 196.053 -0.12
  197.0608 C13H9O2- 1 197.0608 -0.26
  205.0659 C15H9O- 1 205.0659 0.24
  213.0557 C13H9O3- 1 213.0557 0.12
  217.0658 C16H9O- 1 217.0659 -0.27
  217.1024 C17H13- 1 217.1023 0.46
  219.0813 C16H11O- 1 219.0815 -1.15
  223.0398 C14H7O3- 1 223.0401 -1.29
  226.0791 C18H10- 1 226.0788 1.13
  227.0866 C18H11- 1 227.0866 0.06
  230.0737 C17H10O- 1 230.0737 -0.21
  231.0815 C17H11O- 1 231.0815 -0.33
  232.0899 C17H12O- 1 232.0894 2.51
  233.0974 C17H13O- 1 233.0972 1
  243.0815 C18H11O- 1 243.0815 -0.17
  244.0893 C18H12O- 1 244.0894 -0.17
  245.0971 C18H13O- 1 245.0972 -0.28
  247.1117 C18H15O- 1 247.1128 -4.65
  255.0814 C19H11O- 1 255.0815 -0.69
  256.0893 C19H12O- 1 256.0894 -0.27
  257.0968 C19H13O- 1 257.0972 -1.62
  258.069 C18H10O2- 1 258.0686 1.32
  259.0773 C18H11O2- 1 259.0765 3.15
  271.0767 C19H11O2- 1 271.0765 0.73
  272.0845 C19H12O2- 1 272.0843 0.68
  273.0922 C19H13O2- 1 273.0921 0.29
  275.109 C19H15O2- 1 275.1078 4.41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  93.0346 181524.9 90
  152.0632 7744.2 3
  153.0713 14804.6 7
  167.0504 11864.2 5
  169.0661 14617.4 7
  180.0581 309586.4 155
  181.0659 56247.7 28
  195.0451 85040.4 42
  196.053 220742.7 110
  197.0608 85874.3 42
  205.0659 56832.6 28
  213.0557 60733.5 30
  217.0658 8973.9 4
  217.1024 3449 1
  219.0813 8791.7 4
  223.0398 8054.4 4
  226.0791 2279.9 1
  227.0866 20819.6 10
  230.0737 10372.7 5
  231.0815 37959.5 19
  232.0899 4125.6 2
  233.0974 4052.5 2
  243.0815 171575.5 85
  244.0893 45335.9 22
  245.0971 185899.6 93
  247.1117 3737.2 1
  255.0814 5689.7 2
  256.0893 9355 4
  257.0968 3018.2 1
  258.069 7587.7 3
  259.0773 4615.1 2
  271.0767 117918.3 59
  272.0845 1702540.9 852
  273.0922 1995104.6 999
  275.109 2885.6 1
//