ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID6044858

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//