ACCESSION: MSBNK-LCSB-LU019056
RECORD_TITLE: Indole-3-acetic acid; LC-ESI-QFT; MS2; CE: 90; 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 3395
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3391
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 39985529.87598
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$SPLASH: splash10-0159-4900000000-df3d6bdc7b551a4459a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.13
  65.0396 C5H5- 1 65.0397 -1.06
  67.019 C4H3O- 1 67.0189 0.84
  77.0397 C6H5- 1 77.0397 0.03
  89.0397 C7H5- 1 89.0397 0.39
  91.019 C6H3O- 1 91.0189 0.95
  91.0554 C7H7- 1 91.0553 0.43
  93.0346 C6H5O- 1 93.0346 0.57
  95.0503 C6H7O- 1 95.0502 0.37
  102.0475 C8H6- 1 102.0475 -0.35
  103.0553 C8H7- 1 103.0553 -0.12
  105.0346 C7H5O- 1 105.0346 0.1
  107.0503 C7H7O- 1 107.0502 0.37
  109.0295 C6H5O2- 1 109.0295 0.36
  119.0502 C8H7O- 1 119.0502 0.07
  121.0296 C7H5O2- 1 121.0295 0.46
  123.0452 C7H7O2- 1 123.0452 0.27
  130.0424 C9H6O- 1 130.0424 -0.38
  131.0503 C9H7O- 1 131.0502 0.47
  132.0217 C8H4O2- 1 132.0217 0.21
  133.0296 C8H5O2- 1 133.0295 0.36
  145.0295 C9H5O2- 1 145.0295 0.26
  146.0373 C9H6O2- 1 146.0373 -0.24
  147.0452 C9H7O2- 1 147.0452 0.62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0033 103280.1 263
  65.0396 10350.4 26
  67.019 3573.7 9
  77.0397 15761.2 40
  89.0397 158911.8 406
  91.019 30052 76
  91.0554 15798.2 40
  93.0346 45864.4 117
  95.0503 109681.4 280
  102.0475 8397 21
  103.0553 14279 36
  105.0346 44418.1 113
  107.0503 7306.1 18
  109.0295 7332.4 18
  119.0502 390881.7 999
  121.0296 3311.1 8
  123.0452 117205.1 299
  130.0424 31354.4 80
  131.0503 70276.1 179
  132.0217 25770.9 65
  133.0296 219318.4 560
  145.0295 3977 10
  146.0373 2567.9 6
  147.0452 109006.2 278
//