MassBank Record: MSBNK-LCSB-LU084552
ACCESSION: MSBNK-LCSB-LU084552
RECORD_TITLE: 1,3-Diphenylguanidine; 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 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 2951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2949
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 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 11.634 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 271.0837
MS$FOCUSED_ION: PRECURSOR_M/Z 210.1037
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 399635.4111328
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: splash10-014i-0900000000-c40ff62bb9589a6c5209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0505 C6H6N- 1 92.0506 -0.34
117.0459 C7H5N2- 1 117.0458 0.31
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
92.0505 16492.6 107
117.0459 153216.7 999
//
system version 2.2.8-SNAPSHOT