MassBank Record: MSBNK-UFZ-WANA2284237762PH
ACCESSION: MSBNK-UFZ-WANA2284237762PH
RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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: splash10-053r-1900000000-b54f69b59e1052ebaef4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.49
79.054 C6H7+ 1 79.0542 -2.48
89.0384 C7H5+ 1 89.0386 -1.85
91.054 C7H7+ 1 91.0542 -2.5
95.0489 C6H7O+ 1 95.0491 -2.25
105.0334 C7H5O+ 1 105.0335 -1.09
106.0649 C7H8N+ 1 106.0651 -2.29
107.0488 C7H7O+ 1 107.0491 -2.85
116.0492 C8H6N+ 1 116.0495 -1.95
117.057 C8H7N+ 1 117.0573 -2.65
133.0521 C8H7NO+ 1 133.0522 -0.56
134.0598 C8H8NO+ 1 134.06 -2.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
77.0384 18514.9 15
79.054 257464.7 213
89.0384 3806 3
91.054 6109.8 5
95.0489 2657.7 2
105.0334 316932 263
106.0649 758230.1 630
107.0488 40580.7 33
116.0492 59467.4 49
117.057 8929.6 7
133.0521 12583.4 10
134.0598 1201953.9 999
//