ACCESSION: MSBNK-LCSB-LU017355
RECORD_TITLE: Phenolphthalein; 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 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 3689
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3687
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 15.333 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 7525977.385742
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$SPLASH: splash10-0006-9000000000-0c9fe55f5a975c1a19bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.46
  75.0241 C6H3- 1 75.024 1.31
  93.0346 C6H5O- 1 93.0346 0.16
  151.0554 C12H7- 1 151.0553 0.66
  180.0583 C13H8O- 1 180.0581 1.29
  195.0451 C13H7O2- 1 195.0452 -0.18
  197.0608 C13H9O2- 1 197.0608 -0.15
  204.0582 C15H8O- 1 204.0581 0.87
  205.0655 C15H9O- 1 205.0659 -2.1
  215.0865 C17H11- 1 215.0866 -0.36
  223.0401 C14H7O3- 1 223.0401 -0.07
  241.0671 C18H9O- 1 241.0659 5.15
  243.0816 C18H11O- 1 243.0815 0.23
  271.0767 C19H11O2- 1 271.0765 0.79
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0397 53491.3 23
  75.0241 3752.5 1
  93.0346 2241583.5 999
  151.0554 3696.1 1
  180.0583 4800.2 2
  195.0451 46972.1 20
  197.0608 16516.2 7
  204.0582 4426 1
  205.0655 3859.1 1
  215.0865 7383.2 3
  223.0401 19930.5 8
  241.0671 2855.1 1
  243.0816 40033.3 17
  271.0767 86129 38
//