ACCESSION: MSBNK-LCSB-LU128856
RECORD_TITLE: Phenolphthalin; LC-ESI-QFT; MS2; CE: 90; 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 3790
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3789
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13206262.88623
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$SPLASH: splash10-006x-3390000000-4d90789a6d6d6efedc53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.27
  93.0346 C6H5O- 1 93.0346 0.29
  151.0553 C12H7- 1 151.0553 -0.32
  152.0633 C12H8- 1 152.0631 1
  153.0711 C12H9- 1 153.071 0.61
  167.0504 C12H7O- 1 167.0502 0.68
  169.066 C12H9O- 1 169.0659 0.42
  180.0582 C13H8O- 1 180.0581 0.5
  181.0657 C13H9O- 1 181.0659 -0.84
  185.0609 C12H9O2- 1 185.0608 0.42
  195.0452 C13H7O2- 1 195.0452 0.1
  196.0529 C13H8O2- 1 196.053 -0.59
  197.0608 C13H9O2- 1 197.0608 0.2
  204.0583 C15H8O- 1 204.0581 1.05
  205.0661 C15H9O- 1 205.0659 0.91
  213.0556 C13H9O3- 1 213.0557 -0.38
  215.0868 C17H11- 1 215.0866 0.87
  217.066 C16H9O- 1 217.0659 0.64
  223.0395 C14H7O3- 1 223.0401 -2.66
  230.0738 C17H10O- 1 230.0737 0.19
  231.0814 C17H11O- 1 231.0815 -0.53
  243.0816 C18H11O- 1 243.0815 0.14
  244.0893 C18H12O- 1 244.0894 -0.17
  245.0977 C18H13O- 1 245.0972 1.96
  256.0893 C19H12O- 1 256.0894 -0.27
  258.0685 C18H10O2- 1 258.0686 -0.33
  271.0767 C19H11O2- 1 271.0765 0.73
  272.0845 C19H12O2- 1 272.0843 0.9
  273.0922 C19H13O2- 1 273.0921 0.18
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0397 8846.5 39
  93.0346 166791.3 744
  151.0553 9309 41
  152.0633 8034.3 35
  153.0711 3215.7 14
  167.0504 29792 132
  169.066 7381.7 32
  180.0582 45981.8 205
  181.0657 6252.9 27
  185.0609 2163.6 9
  195.0452 51654.5 230
  196.0529 12690.3 56
  197.0608 34711.9 154
  204.0583 16674.3 74
  205.0661 18138.7 80
  213.0556 21082.2 94
  215.0868 13390.8 59
  217.066 6922.2 30
  223.0395 1955.4 8
  230.0738 15545 69
  231.0814 5753.2 25
  243.0816 117113.8 522
  244.0893 8869.9 39
  245.0977 10280.4 45
  256.0893 2132.5 9
  258.0685 2102.1 9
  271.0767 223804.9 999
  272.0845 47313.3 211
  273.0922 9771.9 43
//