ACCESSION: MSBNK-LCSB-LU019054
RECORD_TITLE: Indole-3-acetic acid; LC-ESI-QFT; MS2; CE: 60; 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 190
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3369
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3366
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Indole-3-acetic acid
CH$NAME: 2-(1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.0633
CH$SMILES: OC(=O)CC1=CNC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
CH$LINK: CAS 87-51-4
CH$LINK: CHEBI 16411
CH$LINK: KEGG C00954
CH$LINK: PUBCHEM CID:802
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 780

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 14.046 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 175.04
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38928123.30957
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$SPLASH: splash10-001i-0900000000-d153956aae2dae4248f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0032 C4HO- 1 65.0033 -0.69
  77.0398 C6H5- 1 77.0397 1.91
  89.0397 C7H5- 1 89.0397 0.22
  91.0189 C6H3O- 1 91.0189 0.03
  91.0553 C7H7- 1 91.0553 0.01
  93.0345 C6H5O- 1 93.0346 -0.66
  95.0502 C6H7O- 1 95.0502 0.05
  102.0475 C8H6- 1 102.0475 -0.05
  103.0554 C8H7- 1 103.0553 0.84
  105.0346 C7H5O- 1 105.0346 -0.04
  107.0503 C7H7O- 1 107.0502 0.3
  109.0295 C6H5O2- 1 109.0295 -0.2
  119.0502 C8H7O- 1 119.0502 0.07
  123.0452 C7H7O2- 1 123.0452 0.27
  130.0424 C9H6O- 1 130.0424 0.09
  130.0662 C9H8N- 1 130.0662 -0.19
  131.0503 C9H7O- 1 131.0502 0.12
  132.0218 C8H4O2- 1 132.0217 0.91
  133.0296 C8H5O2- 1 133.0295 0.36
  146.0375 C9H6O2- 1 146.0373 1.02
  147.0452 C9H7O2- 1 147.0452 0.41
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0032 17940.1 41
  77.0398 2078.8 4
  89.0397 44798.3 103
  91.0189 6505.2 15
  91.0553 2905.7 6
  93.0345 3455.1 7
  95.0502 29405.1 68
  102.0475 4782.4 11
  103.0554 13626 31
  105.0346 14471.9 33
  107.0503 11415.8 26
  109.0295 10756 24
  119.0502 150659.2 348
  123.0452 86203.9 199
  130.0424 41592.5 96
  130.0662 2254.8 5
  131.0503 306039.6 708
  132.0218 5988.1 13
  133.0296 431494.7 999
  146.0375 2108.5 4
  147.0452 271911.6 629
//