ACCESSION: MSBNK-LCSB-LU092753
RECORD_TITLE: Indole-3-butyric acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 927
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4105
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4103
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Indole-3-butyric acid
CH$NAME: 4-(1H-indol-3-yl)butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃NO₂
CH$EXACT_MASS: 203.0946
CH$SMILES: OC(=O)CCCC1=CNC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
CH$LINK: CAS 933-32-4
CH$LINK: CHEBI 33070
CH$LINK: KEGG C11284
CH$LINK: PUBCHEM CID:8617
CH$LINK: INCHIKEY JTEDVYBZBROSJT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8298

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.810 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17469692.73633
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 2.99.2

PK$SPLASH: splash10-066r-0910000000-6d7ed529efe856b21b6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.66
  59.0138 C2H3O2- 1 59.0139 -0.57
  71.0138 C3H3O2- 1 71.0139 -0.55
  73.0295 C3H5O2- 1 73.0295 -0.11
  85.0294 C4H5O2- 1 85.0295 -0.76
  111.0816 C7H11O- 1 111.0815 0.74
  116.0506 C8H6N- 1 116.0506 0.11
  128.0507 C9H6N- 1 128.0506 0.92
  129.0584 C9H7N- 1 129.0584 0.24
  130.0663 C9H8N- 1 130.0662 0.5
  135.0451 C8H7O2- 1 135.0452 -0.08
  142.0661 C10H8N- 1 142.0662 -0.9
  156.0818 C11H10N- 1 156.0819 -0.28
  158.0975 C11H12N- 1 158.0975 -0.05
  161.0482 C9H7NO2- 1 161.0482 -0.36
  166.0666 C12H8N- 1 166.0662 2.47
  184.0769 C12H10NO- 1 184.0768 0.76
  202.0874 C12H12NO2- 1 202.0874 0.32
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0346 26797.9 63
  59.0138 14565.9 34
  71.0138 7691.3 18
  73.0295 14570.2 34
  85.0294 2875.5 6
  111.0816 11999.9 28
  116.0506 422325.1 999
  128.0507 2184.2 5
  129.0584 18156 42
  130.0663 10049.1 23
  135.0451 3169.8 7
  142.0661 17728.5 41
  156.0818 26156.2 61
  158.0975 236874 560
  161.0482 27201.9 64
  166.0666 2566.6 6
  184.0769 27977.9 66
  202.0874 125418.1 296
//