ACCESSION: MSBNK-LCSB-LU026603
RECORD_TITLE: PD-0333941; 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 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 9834
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9832
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 21639397.78125
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: splash10-0f79-0900000000-14ef5d2be5da70f6008e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.04
55.0178 C3H3O+ 1 55.0178 -0.15
55.0542 C4H7+ 1 55.0542 -0.44
69.0334 C4H5O+ 1 69.0335 -1.05
77.0387 C6H5+ 1 77.0386 1.89
83.0491 C5H7O+ 1 83.0491 -0.39
91.0543 C7H7+ 1 91.0542 0.75
95.0491 C6H7O+ 1 95.0491 -0.38
104.0494 C7H6N+ 1 104.0495 -0.34
105.0335 C7H5O+ 1 105.0335 -0.17
115.0545 C9H7+ 1 115.0542 2.23
117.0697 C9H9+ 1 117.0699 -1.13
118.0653 C8H8N+ 1 118.0651 1.59
119.0365 C7H5NO+ 1 119.0366 -0.69
120.0402 C4H8O4+ 1 120.0417 -12.9
120.0446 C7H6NO+ 1 120.0444 1.83
122.0599 C7H8NO+ 1 122.06 -0.88
128.0621 C10H8+ 1 128.0621 0.05
130.0652 C9H8N+ 1 130.0651 0.71
131.0854 C10H11+ 1 131.0855 -1.27
132.0445 C8H6NO+ 1 132.0444 0.81
133.0523 C8H7NO+ 1 133.0522 0.48
134.0555 C5H10O4+ 1 134.0574 -13.77
134.0602 C8H8NO+ 1 134.06 1.07
135.0632 C5H11O4+ 1 135.0652 -14.89
136.0756 C8H10NO+ 1 136.0757 -0.47
141.0699 C11H9+ 1 141.0699 0.3
143.073 C10H9N+ 1 143.073 0.46
144.0808 C10H10N+ 1 144.0808 -0.05
145.0649 C10H9O+ 1 145.0648 1.06
146.06 C9H8NO+ 1 146.06 -0.27
148.0762 C9H10NO+ 1 148.0757 3.17
149.0471 C8H7NO2+ 1 149.0471 -0.36
158.0599 C10H8NO+ 1 158.06 -0.63
158.0962 C11H12N+ 1 158.0964 -1.16
162.0549 C9H8NO2+ 1 162.055 -0.2
162.0918 C10H12NO+ 1 162.0913 2.95
163.0633 C9H9NO2+ 1 163.0628 2.91
167.0732 C12H9N+ 1 167.073 1.51
168.0807 C12H10N+ 1 168.0808 -0.66
170.0598 C11H8NO+ 2 170.06 -1.28
172.0757 C11H10NO+ 1 172.0757 -0.17
174.0913 C11H12NO+ 2 174.0913 -0.48
176.0706 C10H10NO2+ 1 176.0706 -0.31
182.0965 C13H12N+ 1 182.0964 0.63
184.0759 C12H10NO+ 1 184.0757 0.87
185.0836 C12H11NO+ 1 185.0835 0.64
186.0913 C12H12NO+ 2 186.0913 -0.08
187.0992 C12H13NO+ 2 187.0992 -0.06
188.0704 C11H10NO2+ 1 188.0706 -1.29
190.0861 C11H12NO2+ 1 190.0863 -0.67
197.0832 C13H11NO+ 2 197.0835 -1.85
200.0708 C12H10NO2+ 1 200.0706 0.82
205.0735 C11H11NO3+ 2 205.0733 0.97
206.0812 C11H12NO3+ 2 206.0812 0.1
210.0911 C14H12NO+ 2 210.0913 -1.27
214.0864 C13H12NO2+ 1 214.0863 0.74
218.0811 C12H12NO3+ 2 218.0812 -0.25
228.1016 C14H14NO2+ 1 228.1019 -1.19
255.0884 C15H13NO3+ 2 255.089 -2.45
270.1123 C16H16NO3+ 2 270.1125 -0.74
299.0584 C19H9NO3+ 2 299.0577 2.37
331.1438 C21H19N2O2+ 1 331.1441 -1.05
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
53.0386 6585.5 1
55.0178 4980.4 1
55.0542 37100 9
69.0334 10919.6 2
77.0387 9851 2
83.0491 901310.1 222
91.0543 11000.4 2
95.0491 15284.1 3
104.0494 2568714 635
105.0335 541522.3 133
115.0545 4653.6 1
117.0697 25302.4 6
118.0653 6769.1 1
119.0365 7222.7 1
120.0402 4927.6 1
120.0446 4265.7 1
122.0599 18913.5 4
128.0621 27087.4 6
130.0652 19903.6 4
131.0854 4103.1 1
132.0445 10352.5 2
133.0523 32138.9 7
134.0555 23592.6 5
134.0602 6694.2 1
135.0632 6145.9 1
136.0756 28461.4 7
141.0699 5479.9 1
143.073 52294.3 12
144.0808 859311.4 212
145.0649 7786.1 1
146.06 244127 60
148.0762 5031.8 1
149.0471 38207.9 9
158.0599 36019.1 8
158.0962 32621.5 8
162.0549 11954.4 2
162.0918 7065.7 1
163.0633 66781.8 16
167.0732 4374.5 1
168.0807 21752.3 5
170.0598 4745.3 1
172.0757 95637.2 23
174.0913 38048.8 9
176.0706 24563 6
182.0965 9595.8 2
184.0759 7180.2 1
185.0836 9793.4 2
186.0913 4039431.2 999
187.0992 65058.2 16
188.0704 12769 3
190.0861 25476.7 6
197.0832 13223.9 3
200.0708 11636.7 2
205.0735 36539.5 9
206.0812 46868.7 11
210.0911 53247.2 13
214.0864 4408.3 1
218.0811 463790.1 114
228.1016 39994.6 9
255.0884 4140.4 1
270.1123 60455.6 14
299.0584 4383 1
331.1438 6955.1 1
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