ACCESSION: MSBNK-LCSB-LU128855
RECORD_TITLE: Phenolphthalin; 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 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 3788
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3786
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 12496515.47217
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$SPLASH: splash10-00di-1390000000-ffbffbd22c95317ccbea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.67
  93.0346 C6H5O- 1 93.0346 0.13
  151.0553 C12H7- 1 151.0553 -0.02
  152.0633 C12H8- 1 152.0631 1
  153.0707 C12H9- 1 153.071 -1.48
  167.0501 C12H7O- 1 167.0502 -0.6
  169.0659 C12H9O- 1 169.0659 0.33
  180.0581 C13H8O- 1 180.0581 0.33
  181.0658 C13H9O- 1 181.0659 -0.67
  185.0602 C12H9O2- 1 185.0608 -3.21
  195.0451 C13H7O2- 1 195.0452 -0.37
  196.053 C13H8O2- 1 196.053 -0.12
  197.0607 C13H9O2- 1 197.0608 -0.34
  204.0584 C15H8O- 1 204.0581 1.43
  205.0659 C15H9O- 1 205.0659 -0.06
  213.0557 C13H9O3- 1 213.0557 -0.02
  215.0867 C17H11- 1 215.0866 0.23
  217.0657 C16H9O- 1 217.0659 -0.84
  217.1022 C17H13- 1 217.1023 -0.52
  219.0815 C16H11O- 1 219.0815 -0.32
  223.04 C14H7O3- 1 223.0401 -0.33
  226.0791 C18H10- 1 226.0788 1.27
  227.0868 C18H11- 1 227.0866 0.67
  230.0736 C17H10O- 1 230.0737 -0.34
  231.0814 C17H11O- 1 231.0815 -0.4
  243.0815 C18H11O- 1 243.0815 -0.17
  244.0893 C18H12O- 1 244.0894 -0.17
  245.0971 C18H13O- 1 245.0972 -0.41
  256.0889 C19H12O- 1 256.0894 -1.94
  258.0685 C18H10O2- 1 258.0686 -0.57
  259.0764 C18H11O2- 1 259.0765 -0.15
  271.0766 C19H11O2- 1 271.0765 0.5
  272.0844 C19H12O2- 1 272.0843 0.34
  273.0921 C19H13O2- 1 273.0921 0.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  65.0396 6534.9 12
  93.0346 203432.2 391
  151.0553 6899.1 13
  152.0633 11960.6 23
  153.0707 9427.1 18
  167.0501 29407.3 56
  169.0659 18479.5 35
  180.0581 170795.8 328
  181.0658 22518 43
  185.0602 3652.9 7
  195.0451 76900.8 147
  196.053 92593.5 178
  197.0607 72715.4 139
  204.0584 8885.1 17
  205.0659 55610.8 106
  213.0557 61180.9 117
  215.0867 5371.1 10
  217.0657 8852.4 17
  217.1022 6514.5 12
  219.0815 6132 11
  223.04 7121 13
  226.0791 3153.2 6
  227.0868 5500 10
  230.0736 26197.2 50
  231.0814 25721.4 49
  243.0815 184592.6 355
  244.0893 41692.9 80
  245.0971 61870 119
  256.0889 5725.7 11
  258.0685 5271.9 10
  259.0764 2715.6 5
  271.0766 226674.7 436
  272.0844 519364.1 999
  273.0921 190599.9 366
//