ACCESSION: MSBNK-UFZ-WANA228425AF82PH
RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 133.052763844
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.361 min

MS$FOCUSED_ION: BASE_PEAK 134.06
MS$FOCUSED_ION: PRECURSOR_M/Z 134.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6024041.5
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 3.11.2

PK$SPLASH: splash10-0a59-1900000000-b59eb84a8ff4dce01e82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.49
  79.054 C6H7+ 1 79.0542 -2.48
  89.0384 C7H5+ 1 89.0386 -1.76
  91.054 C7H7+ 1 91.0542 -2.41
  95.049 C6H7O+ 1 95.0491 -1.05
  105.0334 C7H5O+ 1 105.0335 -1.16
  106.0649 C7H8N+ 1 106.0651 -2.43
  107.0488 C7H7O+ 1 107.0491 -2.85
  116.0492 C8H6N+ 1 116.0495 -1.95
  117.0571 C8H7N+ 1 117.0573 -1.87
  133.052 C8H7NO+ 1 133.0522 -1.25
  134.0598 C8H8NO+ 1 134.06 -2.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0384 46163.1 63
  79.054 348203.5 480
  89.0384 10632.7 14
  91.054 6451.1 8
  95.049 7390.9 10
  105.0334 367483.9 506
  106.0649 712744 983
  107.0488 40247.4 55
  116.0492 73479.4 101
  117.0571 15282.1 21
  133.052 17622.8 24
  134.0598 724294.7 999
//