MSBNK-CASMI_2016-SM801802.txt

ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 6954
CH$LINK: COMPTOX DTXSID5059117
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 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
//