ACCESSION: MSBNK-LCSB-LU021001
RECORD_TITLE: Phenformin; LC-ESI-QFT; MS2; CE: 15; 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 210
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 5264
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5262
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phenformin
CH$NAME: 1-(diaminomethylidene)-2-(2-phenylethyl)guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅N₅
CH$EXACT_MASS: 205.1327
CH$SMILES: NC(=N)NC(=N)NCCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
CH$LINK: CAS 114-86-3
CH$LINK: CHEBI 8064
CH$LINK: KEGG D08351
CH$LINK: PUBCHEM CID:8249
CH$LINK: INCHIKEY ICFJFFQQTFMIBG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7953

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 10.001 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 206.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29798429.90625
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$SPLASH: splash10-0bt9-4090000000-b91968452340117daeb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0556 CH6N3+ 1 60.0556 -0.22
  85.0508 C2H5N4+ 1 85.0509 -0.62
  105.0698 C8H9+ 1 105.0699 -0.83
  122.0964 C8H12N+ 1 122.0964 0.17
  147.0915 C9H11N2+ 1 147.0917 -0.91
  164.1183 C9H14N3+ 1 164.1182 0.23
  189.1136 C10H13N4+ 1 189.1135 0.47
  206.14 C10H16N5+ 1 206.14 -0.19
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  60.0556 8516666 510
  85.0508 95585.6 5
  105.0698 216068.9 12
  122.0964 47214.5 2
  147.0915 53963 3
  164.1183 273200 16
  189.1136 250971.6 15
  206.14 16680391 999
//