ACCESSION: MSBNK-LCSB-LU019053
RECORD_TITLE: Indole-3-acetic 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 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 3385
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3380
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 34083810.19482
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$SPLASH: splash10-001i-0900000000-775a65bcf38eae91bf67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0397 C7H5- 1 89.0397 0.39
  95.0502 C6H7O- 1 95.0502 -0.67
  103.0552 C8H7- 1 103.0553 -0.79
  105.0345 C7H5O- 1 105.0346 -1.13
  107.0502 C7H7O- 1 107.0502 0.01
  109.0295 C6H5O2- 1 109.0295 -0.2
  119.0503 C8H7O- 1 119.0502 0.14
  123.0452 C7H7O2- 1 123.0452 0.02
  130.0423 C9H6O- 1 130.0424 -1.09
  130.0662 C9H8N- 1 130.0662 -0.43
  131.0502 C9H7O- 1 131.0502 -0.12
  133.0295 C8H5O2- 1 133.0295 -0.1
  147.0452 C9H7O2- 1 147.0452 0.1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  89.0397 5183.8 20
  95.0502 4133 16
  103.0552 5762.3 22
  105.0345 2881 11
  107.0502 6143.9 24
  109.0295 7560.1 30
  119.0503 28546 113
  123.0452 22092.7 88
  130.0423 12462 49
  130.0662 8032.8 32
  131.0502 250573.7 999
  133.0295 222970.4 888
  147.0452 143006.3 570
//