ACCESSION: MSBNK-Athens_Univ-AU250803
RECORD_TITLE: 2-Oxindole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2508

CH$NAME: 2-Oxindole
CH$NAME: Oxindole
CH$NAME: 1,3-dihydroindol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇NO
CH$EXACT_MASS: 133.0527638
CH$SMILES: O=C1CC2=CC=CC=C2N1
CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
CH$LINK: CAS 59-48-3
CH$LINK: CHEBI 31697
CH$LINK: KEGG C12312
CH$LINK: PUBCHEM CID:321710
CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 284794
CH$LINK: COMPTOX DTXSID80870389

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.167 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 264.176
MS$FOCUSED_ION: PRECURSOR_M/Z 134.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-f4245f701b184b14b01f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0478 C8H6N+ 1 116.0495 -14.63
  117.057 C8H7N+ 1 117.0573 -2.74
  133.0507 C8H7NO+ 1 133.0522 -11.31
  134.0593 C8H8NO+ 1 134.06 -5.35
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  116.0478 412 157
  117.057 500 191
  133.0507 700 268
  134.0593 2608 999
//