MassBank Record: SM836801



 Phenyltetrazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM836801
RECORD_TITLE: Phenyltetrazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8368

CH$NAME: Phenyltetrazole CH$NAME: 5-Phenyl-1H-tetrazole CH$NAME: 5-phenyl-2H-tetrazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6N4 CH$EXACT_MASS: 146.05925 CH$SMILES: N1N=NN=C1C1=CC=CC=C1 CH$IUPAC: InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11) CH$LINK: CAS 18039-42-4 CH$LINK: PUBCHEM CID:87425 CH$LINK: INCHIKEY MARUHZGHZWCEQU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 78860
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.801 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 147.0663 MS$FOCUSED_ION: PRECURSOR_M/Z 147.0665 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udi-0900000000-a862217a42ac754b143d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.75 66.0464 C5H6+ 1 66.0464 0.67 77.0384 C6H5+ 1 77.0386 -2.25 90.0464 C7H6+ 1 90.0464 0.53 91.0542 C7H7+ 1 91.0542 -0.59 92.0492 C6H6N+ 1 92.0495 -2.73 95.0489 C6H7O+ 1 95.0491 -2.05 104.0494 C7H6N+ 1 104.0495 -0.81 119.0603 C7H7N2+ 1 119.0604 -0.5 147.0664 C7H7N4+ 1 147.0665 -0.92 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 65.0386 37728.3 1 66.0464 46938.4 1 77.0384 92411.1 3 90.0464 66294.8 2 91.0542 245959.1 8 92.0492 29825.2 1 95.0489 53721.9 1 104.0494 27829054 999 119.0603 506456.2 18 147.0664 4119690.8 147 //