ACCESSION: MSBNK-LCSB-LU019055
RECORD_TITLE: Indole-3-acetic acid; LC-ESI-QFT; MS2; CE: 75; 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 3375
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3371
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 34729077.4873
MS$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$SPLASH: splash10-00ls-1900000000-da818dc9848b12c03301
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.48
65.0397 C5H5- 1 65.0397 -0.12
67.019 C4H3O- 1 67.0189 0.61
77.0398 C6H5- 1 77.0397 1.42
89.0397 C7H5- 1 89.0397 0.56
91.019 C6H3O- 1 91.0189 0.78
91.0553 C7H7- 1 91.0553 -0.07
93.0346 C6H5O- 1 93.0346 0.57
95.0503 C6H7O- 1 95.0502 0.85
102.0476 C8H6- 1 102.0475 0.77
103.0554 C8H7- 1 103.0553 0.47
105.0346 C7H5O- 1 105.0346 0.1
107.0504 C7H7O- 1 107.0502 1.37
109.0295 C6H5O2- 1 109.0295 0.22
119.0503 C8H7O- 1 119.0502 0.2
121.0294 C7H5O2- 1 121.0295 -1.05
123.0452 C7H7O2- 1 123.0452 0.51
130.0424 C9H6O- 1 130.0424 0.2
131.0503 C9H7O- 1 131.0502 0.35
132.0216 C8H4O2- 1 132.0217 -0.37
133.0296 C8H5O2- 1 133.0295 0.47
145.0294 C9H5O2- 1 145.0295 -0.89
146.0372 C9H6O2- 1 146.0373 -0.97
147.0452 C9H7O2- 1 147.0452 0.51
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.0033 56059.4 136
65.0397 7169.2 17
67.019 2545.4 6
77.0398 10039.8 24
89.0397 117291.4 285
91.019 16453.3 39
91.0553 7390.5 17
93.0346 18537.3 45
95.0503 87886.3 213
102.0476 10588.2 25
103.0554 20422.2 49
105.0346 39861.8 96
107.0504 11600.4 28
109.0295 12184.9 29
119.0503 358123.3 870
121.0294 3168.1 7
123.0452 159183.6 386
130.0424 50513.7 122
131.0503 191598.5 465
132.0216 14998.5 36
133.0296 411026.8 999
145.0294 3124.8 7
146.0372 2775.6 6
147.0452 242491 589
//
