ACCESSION: MSBNK-CASMI_2016-SM836003
RECORD_TITLE: Indoline; 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 8360

CH$NAME: Indoline
CH$NAME: 2,3-dihydro-1H-indole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₉N
CH$EXACT_MASS: 119.07350
CH$SMILES: C1CC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
CH$LINK: CAS 496-15-1
CH$LINK: CHEBI 43295
CH$LINK: PUBCHEM CID:10328
CH$LINK: INCHIKEY LPAGFVYQRIESJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9905
CH$LINK: COMPTOX DTXSID9052133

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 0.424 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 86.0963
MS$FOCUSED_ION: PRECURSOR_M/Z 120.0808
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$SPLASH: splash10-00di-0900000000-fe0d576d734c9add38f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -2.95
  79.0542 C6H7+ 1 79.0542 -0.53
  91.0541 C7H7+ 1 91.0542 -1.93
  93.0572 C6H7N+ 1 93.0573 -1.24
  93.0698 C7H9+ 1 93.0699 -1.27
  94.065 C6H8N+ 1 94.0651 -0.83
  103.0541 C8H7+ 1 103.0542 -0.99
  118.065 C8H8N+ 1 118.0651 -1.18
  119.0729 C8H9N+ 1 119.073 -0.27
  120.0806 C8H10N+ 1 120.0808 -1.28
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.0383 298480.9 1
  79.0542 499165.5 1
  91.0541 646654.9 2
  93.0572 537712 1
  93.0698 2029545 6
  94.065 1120723.9 3
  103.0541 5116646.5 17
  118.065 2406960.2 8
  119.0729 604306.3 2
  120.0806 294769408 999
//