MassBank Record: LU084505

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1,3-Diphenylguanidine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU084505
RECORD_TITLE: 1,3-Diphenylguanidine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 6105
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6104

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 66701322.65625
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$SPLASH: splash10-014l-9600000000-85b6b3c98dd97b4fef60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.88
  51.0231 C4H3+ 1 51.0229 2.65
  53.0386 C4H5+ 1 53.0386 0.53
  65.0385 C5H5+ 1 65.0386 -0.65
  67.0542 C5H7+ 1 67.0542 0.04
  74.0964 C4H12N+ 1 74.0964 0.03
  77.0385 C6H5+ 1 77.0386 -0.88
  78.0463 C6H6+ 1 78.0464 -1.39
  92.0495 C6H6N+ 1 92.0495 -0.04
  93.0573 C6H7N+ 1 93.0573 0.07
  94.0651 C6H8N+ 1 94.0651 0.17
  95.0491 C4H5N3+ 1 95.0478 13.75
  105.0447 C6H5N2+ 1 105.0447 0.02
  109.0648 C5H7N3+ 1 109.0634 12.58
  117.0447 C7H5N2+ 1 117.0447 -0.36
  118.0527 C7H6N2+ 1 118.0525 0.9
  119.0604 C7H7N2+ 1 119.0604 -0.03
  130.0398 C7H4N3+ 1 130.04 -1.13
  167.0732 C12H9N+ 1 167.073 1.24
  168.0807 C12H10N+ 1 168.0808 -0.75
  194.0842 C13H10N2+ 1 194.0838 1.64
  195.0917 C13H11N2+ 1 195.0917 0.01
  212.1185 C13H14N3+ 1 212.1182 1.37
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.0152 21655.6 1
  51.0231 41949.1 2
  53.0386 2376356.8 120
  65.0385 1069315.2 54
  67.0542 49730.5 2
  74.0964 22741 1
  77.0385 1556796.4 79
  78.0463 46120.7 2
  92.0495 7314726.5 372
  93.0573 129894.5 6
  94.0651 12185829 619
  95.0491 7012514 356
  105.0447 2596788.2 132
  109.0648 21009.5 1
  117.0447 251459.4 12
  118.0527 46832.8 2
  119.0604 19642530 999
  130.0398 26104.2 1
  167.0732 64571.9 3
  168.0807 156741.2 7
  194.0842 24591.5 1
  195.0917 1705995.6 86
  212.1185 57273 2
//