ACCESSION: MSBNK-LCSB-LU084506
RECORD_TITLE: 1,3-Diphenylguanidine; 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 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 6081
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6079
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 57507672
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$SPLASH: splash10-00kg-9300000000-228eb550bd61c47a7fc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.04
  51.0228 C4H3+ 1 51.0229 -2.8
  53.0386 C4H5+ 1 53.0386 0.39
  65.0385 C5H5+ 1 65.0386 -0.54
  67.0542 C5H7+ 1 67.0542 -0.3
  77.0385 C6H5+ 1 77.0386 -0.78
  78.0464 C6H6+ 1 78.0464 -0.51
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0573 C6H7N+ 1 93.0573 0.23
  94.0651 C6H8N+ 1 94.0651 0.25
  95.0491 C4H5N3+ 1 95.0478 13.75
  104.0493 C7H6N+ 1 104.0495 -1.66
  105.0447 C6H5N2+ 1 105.0447 0.02
  109.0647 C5H7N3+ 1 109.0634 11.88
  117.0447 C7H5N2+ 1 117.0447 0.03
  118.0525 C7H6N2+ 1 118.0525 -0.84
  119.0604 C7H7N2+ 1 119.0604 -0.03
  130.0399 C7H4N3+ 1 130.04 -0.77
  154.0777 C12H10+ 1 154.0777 0.1
  167.0729 C12H9N+ 1 167.073 -0.13
  168.0806 C12H10N+ 1 168.0808 -1.11
  194.0843 C13H10N2+ 1 194.0838 2.5
  195.0917 C13H11N2+ 1 195.0917 0.17
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0152 29777.5 2
  51.0228 50738 4
  53.0386 3818685.5 341
  65.0385 2381070.2 212
  67.0542 83894.6 7
  77.0385 2268192.2 202
  78.0464 57399.4 5
  92.0495 5976171 533
  93.0573 246102.2 21
  94.0651 7297479 651
  95.0491 11182719 999
  104.0493 26635.3 2
  105.0447 4260693.5 380
  109.0647 47570.8 4
  117.0447 163447.5 14
  118.0525 66934 5
  119.0604 9166572 818
  130.0399 47113.2 4
  154.0777 11773.2 1
  167.0729 97589.4 8
  168.0806 86492.2 7
  194.0843 11687 1
  195.0917 250066.1 22
//