ACCESSION: MSBNK-LCSB-LU084504
RECORD_TITLE: 1,3-Diphenylguanidine; LC-ESI-QFT; MS2; CE: 60; 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 845
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6125
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1,3-Diphenylguanidine
CH$NAME: 1,2-diphenylguanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₃N₃
CH$EXACT_MASS: 211.1109
CH$SMILES: N=C(NC1=CC=CC=C1)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
CH$LINK: CAS 102-06-7
CH$LINK: CHEBI 144319
CH$LINK: PUBCHEM CID:7594
CH$LINK: INCHIKEY OWRCNXZUPFZXOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7313

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11.649 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 62557011.6875
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$SPLASH: splash10-014l-6900000000-1386a40298c327e4dfb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.17
  65.0385 C5H5+ 1 65.0386 -1.12
  77.0384 C6H5+ 1 77.0386 -2.17
  92.0494 C6H6N+ 1 92.0495 -0.37
  93.0573 C6H7N+ 1 93.0573 0.23
  94.0651 C6H8N+ 1 94.0651 -0.32
  95.0491 C4H5N3+ 1 95.0478 13.51
  105.0447 C6H5N2+ 1 105.0447 -0.2
  117.0448 C7H5N2+ 1 117.0447 0.55
  119.0603 C7H7N2+ 1 119.0604 -0.42
  168.0807 C12H10N+ 1 168.0808 -0.57
  195.0916 C13H11N2+ 1 195.0917 -0.23
  212.1181 C13H14N3+ 1 212.1182 -0.58
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 646851.4 23
  65.0385 207174.7 7
  77.0384 543702 19
  92.0494 4203219 153
  93.0573 44372.3 1
  94.0651 15463062 564
  95.0491 2161573 78
  105.0447 840326.6 30
  117.0448 134511.3 4
  119.0603 27363656 999
  168.0807 137704.8 5
  195.0916 5670352.5 207
  212.1181 1187769.1 43
//