ACCESSION: MSBNK-LCSB-LU128852
RECORD_TITLE: Phenolphthalin; 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 1288
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3856
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3855
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.585 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 215.0593
MS$FOCUSED_ION: PRECURSOR_M/Z 319.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16441142.20313
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$SPLASH: splash10-00di-0090000000-e3c637592886a3a6bc4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.24
  180.0582 C13H8O- 1 180.0581 0.83
  181.066 C13H9O- 1 181.0659 0.34
  197.0609 C13H9O2- 1 197.0608 0.45
  219.0819 C16H11O- 1 219.0815 1.61
  224.0475 C14H8O3- 1 224.0479 -1.56
  225.0563 C14H9O3- 1 225.0557 2.45
  231.0811 C17H11O- 1 231.0815 -2
  233.0972 C17H13O- 1 233.0972 0.26
  247.1118 C18H15O- 1 247.1128 -4.18
  257.0969 C19H13O- 1 257.0972 -0.99
  272.0847 C19H12O2- 1 272.0843 1.72
  273.0922 C19H13O2- 1 273.0921 0.32
  275.1078 C19H15O2- 1 275.1078 0.01
  305.0816 C19H13O4- 1 305.0819 -1.08
  319.0977 C20H15O4- 1 319.0976 0.42
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  93.0346 88210.9 10
  180.0582 18379.5 2
  181.066 209195.3 24
  197.0609 19233.6 2
  219.0819 16711 1
  224.0475 38535 4
  225.0563 20955 2
  231.0811 10879.1 1
  233.0972 15866.5 1
  247.1118 14142.2 1
  257.0969 11428.4 1
  272.0847 35506.1 4
  273.0922 8379712 999
  275.1078 171506.6 20
  305.0816 11206.5 1
  319.0977 138024.1 16
//