ACCESSION: MSBNK-LCSB-LU017352
RECORD_TITLE: Phenolphthalein; LC-ESI-QFT; MS2; CE: 30; 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 173
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3687
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3684
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phenolphthalein
CH$NAME: 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₄O₄
CH$EXACT_MASS: 318.0892
CH$SMILES: OC1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC=C2)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
CH$LINK: CAS 77-09-8
CH$LINK: CHEBI 34914
CH$LINK: KEGG D05456
CH$LINK: PUBCHEM CID:4764
CH$LINK: INCHIKEY KJFMBFZCATUALV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4600

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.333 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 317.0818
MS$FOCUSED_ION: PRECURSOR_M/Z 317.0819
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8559521.289063
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$SPLASH: splash10-0006-9020000000-ef8be3175bcff28d5430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 -0.33
  180.0581 C13H8O- 1 180.0581 -0.07
  195.0455 C13H7O2- 1 195.0452 1.54
  197.0606 C13H9O2- 1 197.0608 -0.84
  205.066 C15H9O- 1 205.0659 0.65
  223.0404 C14H7O3- 1 223.0401 1.51
  224.0478 C14H8O3- 1 224.0479 -0.26
  227.0868 C18H11- 1 227.0866 0.93
  243.0815 C18H11O- 1 243.0815 -0.15
  245.0969 C18H13O- 1 245.0972 -1.19
  271.0765 C19H11O2- 1 271.0765 0.12
  272.0844 C19H12O2- 1 272.0843 0.29
  273.0921 C19H13O2- 1 273.0921 -0.09
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0346 3762817.5 999
  180.0581 87483.8 23
  195.0455 5960 1
  197.0606 13482.3 3
  205.066 10482 2
  223.0404 12544.2 3
  224.0478 61011.4 16
  227.0868 9009.1 2
  243.0815 27828.3 7
  245.0969 33090.1 8
  271.0765 12443.9 3
  272.0844 411121.9 109
  273.0921 574137.6 152
//