ACCESSION: MSBNK-LCSB-LU026602
RECORD_TITLE: PD-0333941; 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 266
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9804
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PD-0333941
CH$NAME: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]indol-1-yl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H22N2O4
CH$EXACT_MASS: 390.1580
CH$SMILES: CC1=C(CCOC2=CC=CC3=C2C=CN3CCC(O)=O)N=C(O1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C23H22N2O4/c1-16-19(24-23(29-16)17-6-3-2-4-7-17)12-15-28-21-9-5-8-20-18(21)10-13-25(20)14-11-22(26)27/h2-10,13H,11-12,14-15H2,1H3,(H,26,27)
CH$LINK: PUBCHEM
CID:10134976
CH$LINK: INCHIKEY
OMSPUVWUIHNYCS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8310489
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 18.720 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 391.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23638698.75
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: splash10-000i-0900000000-f36ba91e29527c4b6dd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0491 C5H7O+ 1 83.0491 -0.39
104.0494 C7H6N+ 1 104.0495 -0.34
105.0335 C7H5O+ 1 105.0335 -0.17
122.0599 C7H8NO+ 1 122.06 -1.07
143.0731 C10H9N+ 1 143.073 1.32
144.0808 C10H10N+ 1 144.0808 0.05
146.0599 C9H8NO+ 1 146.06 -0.69
149.0471 C8H7NO2+ 1 149.0471 -0.46
162.0546 C9H8NO2+ 1 162.055 -2.46
163.0632 C9H9NO2+ 1 163.0628 2.81
164.0715 C9H10NO2+ 1 164.0706 5.23
174.0914 C11H12NO+ 1 174.0913 0.13
186.0913 C12H12NO+ 2 186.0913 -0.24
187.0989 C12H13NO+ 2 187.0992 -1.28
188.0701 C11H10NO2+ 1 188.0706 -2.51
194.0811 C10H12NO3+ 2 194.0812 -0.28
205.0737 C11H11NO3+ 2 205.0733 1.79
206.0812 C11H12NO3+ 2 206.0812 0.25
210.0911 C14H12NO+ 2 210.0913 -0.98
218.0811 C12H12NO3+ 2 218.0812 -0.39
228.1017 C14H14NO2+ 1 228.1019 -0.86
270.1124 C16H16NO3+ 2 270.1125 -0.4
299.0584 C19H9NO3+ 2 299.0577 2.37
323.0189 C20H5NO4+ 1 323.0213 -7.38
391.1653 C23H23N2O4+ 1 391.1652 0.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
83.0491 483762.7 45
104.0494 1007129.9 94
105.0335 145651.5 13
122.0599 21475.4 2
143.0731 12109.9 1
144.0808 342148.1 32
146.0599 58900.4 5
149.0471 14678.6 1
162.0546 16678.7 1
163.0632 69489.3 6
164.0715 19745.5 1
174.0914 220513.4 20
186.0913 10610125 999
187.0989 65212.1 6
188.0701 15451.2 1
194.0811 12436 1
205.0737 15405 1
206.0812 251025.1 23
210.0911 37128.5 3
218.0811 589886.8 55
228.1017 28973.8 2
270.1124 204027.7 19
299.0584 15337.9 1
323.0189 11273.4 1
391.1653 1318645.8 124
//
