MassBank Record: SM801802



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


ACCESSION: SM801802
RECORD_TITLE: 2-Methylindole; 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 8018

CH$NAME: 2-Methylindole CH$NAME: 2-METHYLINDOLE CH$NAME: 2-methyl-1H-indole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H9N CH$EXACT_MASS: 131.07350 CH$SMILES: CC1=CC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3 CH$LINK: CAS 95-20-5 CH$LINK: CHEBI 49402 CH$LINK: PUBCHEM CID:7224 CH$LINK: INCHIKEY BHNHHSOHWZKFOX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6954
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.889 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 132.0808 MS$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: splash10-001i-0900000000-1411784b6aa327d8a4f6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.26 105.0698 C8H9+ 1 105.0699 -0.68 115.054 C9H7+ 1 115.0542 -1.59 117.0572 C8H7N+ 1 117.0573 -0.48 130.0652 C9H8N+ 1 130.0651 0.4 131.0729 C9H9N+ 1 131.073 -0.31 132.0807 C9H10N+ 1 132.0808 -0.78 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 91.0542 80977.1 1 105.0698 417545 8 115.054 128741.3 2 117.0572 4246033 88 130.0652 66045.3 1 131.0729 64198.2 1 132.0807 48005992 999 //