MassBank Record: SM815301



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


ACCESSION: SM815301
RECORD_TITLE: Indazole; 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 8153

CH$NAME: Indazole CH$NAME: 1H-indazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H6N2 CH$EXACT_MASS: 118.05310 CH$SMILES: N1N=CC2=CC=CC=C12 CH$IUPAC: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) CH$LINK: CAS 271-44-3 CH$LINK: CHEBI 36669 CH$LINK: PUBCHEM CID:9221 CH$LINK: INCHIKEY BAXOFTOLAUCFNW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8866
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 6.364 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 119.0602 MS$FOCUSED_ION: PRECURSOR_M/Z 119.0604 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$SPLASH: splash10-014i-0900000000-3c5974b72152811e3e7c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 2.05 65.0386 C5H5+ 1 65.0386 0.51 92.0494 C6H6N+ 1 92.0495 -0.57 119.0603 C7H7N2+ 1 119.0604 -0.7 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 59.0493 260127.4 2 65.0386 844113.5 7 92.0494 6781163 56 119.0603 120263760 999 //