ACCESSION: MSBNK-LCSB-LU019052
RECORD_TITLE: Indole-3-acetic acid; LC-ESI-QFT; MS2; CE: 30; 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 3366
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3363
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 40040693.95264
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$SPLASH: splash10-001i-0900000000-3dab93510015676bf9c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0661 C9H8N- 1 130.0662 -0.78
  131.0502 C9H7O- 1 131.0502 0
  133.0294 C8H5O2- 1 133.0295 -0.45
  147.0451 C9H7O2- 1 147.0452 -0.32
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  130.0661 17614.4 375
  131.0502 46843.5 999
  133.0294 21574.9 460
  147.0451 14857.6 316
//