ACCESSION: MSBNK-LCSB-LU026605
RECORD_TITLE: PD-0333941; 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 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 9786
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9781
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 22695157.4375
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: splash10-0udi-1900000000-024994a06ad2a4d2fe32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.02
51.023 C4H3+ 1 51.0229 1.23
53.0386 C4H5+ 1 53.0386 0.32
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 0.46
65.0385 C5H5+ 1 65.0386 -0.54
66.0464 C5H6+ 1 66.0464 -0.48
69.0334 C4H5O+ 1 69.0335 -0.94
70.0413 C4H6O+ 1 70.0413 0.45
73.0284 C3H5O2+ 1 73.0284 -0.73
74.0963 C4H12N+ 1 74.0964 -1.62
77.0384 C6H5+ 1 77.0386 -1.67
78.0465 C6H6+ 1 78.0464 1.54
79.0543 C6H7+ 1 79.0542 0.3
80.0494 C5H6N+ 1 80.0495 -1.11
81.0335 C5H5O+ 1 81.0335 -0.33
83.0491 C5H7O+ 1 83.0491 -0.39
84.0569 C5H8O+ 1 84.057 -0.51
91.0542 C7H7+ 1 91.0542 -0.17
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 0.02
96.0525 CH8N2O3+ 1 96.0529 -4.93
103.0543 C8H7+ 1 103.0542 0.55
104.0495 C7H6N+ 1 104.0495 -0.12
105.0335 C7H5O+ 1 105.0335 -0.03
105.0445 C6H5N2+ 1 105.0447 -2.01
106.065 C7H8N+ 1 106.0651 -0.76
109.0648 C7H9O+ 1 109.0648 0.2
115.0542 C9H7+ 1 115.0542 0.11
116.0494 C8H6N+ 1 116.0495 -0.95
116.062 C9H8+ 1 116.0621 -0.52
117.0573 C8H7N+ 1 117.0573 0.26
117.0699 C9H9+ 1 117.0699 -0.22
118.0651 C8H8N+ 1 118.0651 -0.22
119.0365 C7H5NO+ 1 119.0366 -0.63
120.0399 C4H8O4+ 1 120.0417 -14.87
120.0443 C7H6NO+ 1 120.0444 -0.71
120.0809 C8H10N+ 1 120.0808 0.87
121.0478 C4H9O4+ 1 121.0495 -14.08
121.0648 C8H9O+ 1 121.0648 -0.07
122.06 C7H8NO+ 1 122.06 -0.57
122.068 C3H10N2O3+ 1 122.0686 -4.77
123.0681 C7H9NO+ 1 123.0679 2.26
127.0542 C10H7+ 1 127.0542 -0.39
128.0496 C9H6N+ 1 128.0495 1.15
128.062 C10H8+ 1 128.0621 -0.18
129.0699 C10H9+ 1 129.0699 0.31
130.0651 C9H8N+ 1 130.0651 0.12
131.0491 C9H7O+ 1 131.0491 -0.28
131.073 C9H9N+ 1 131.073 0.38
131.0855 C10H11+ 1 131.0855 0.12
132.0443 C8H6NO+ 1 132.0444 -0.69
133.0523 C8H7NO+ 1 133.0522 0.71
134.0237 C7H4NO2+ 1 134.0237 0.33
134.0603 C8H8NO+ 1 134.06 1.86
136.0758 C8H10NO+ 1 136.0757 0.87
141.0699 C11H9+ 1 141.0699 0.3
142.0652 C10H8N+ 1 142.0651 0.77
143.073 C10H9N+ 1 143.073 0.25
144.0808 C10H10N+ 1 144.0808 0.05
145.0524 C9H7NO+ 1 145.0522 1.08
145.0647 C10H9O+ 1 145.0648 -0.52
146.06 C9H8NO+ 1 146.06 -0.17
148.0394 C8H6NO2+ 1 148.0393 0.86
148.0757 C9H10NO+ 1 148.0757 0.08
149.0232 C8H5O3+ 1 149.0233 -0.52
149.0474 C8H7NO2+ 1 149.0471 1.48
154.0652 C11H8N+ 1 154.0651 0.31
155.0604 C10H7N2+ 1 155.0604 0.05
156.0808 C11H10N+ 1 156.0808 0.25
157.0521 C10H7NO+ 1 157.0522 -0.46
158.0601 C10H8NO+ 1 158.06 0.15
158.0965 C11H12N+ 1 158.0964 0.38
159.0678 C10H9NO+ 1 159.0679 -0.6
160.076 C10H10NO+ 1 160.0757 1.71
161.0468 C9H7NO2+ 1 161.0471 -2.02
162.055 C9H8NO2+ 1 162.055 -0.01
162.0915 C10H12NO+ 1 162.0913 1.16
167.0728 C12H9N+ 1 167.073 -0.77
168.0808 C12H10N+ 1 168.0808 0.43
170.0598 C11H8NO+ 2 170.06 -1.46
171.068 C11H9NO+ 1 171.0679 0.97
172.0757 C11H10NO+ 1 172.0757 -0.17
176.0707 C10H10NO2+ 1 176.0706 0.56
182.0601 C12H8NO+ 2 182.06 0.17
184.0755 C12H10NO+ 2 184.0757 -0.78
185.0836 C12H11NO+ 1 185.0835 0.72
186.0913 C12H12NO+ 2 186.0913 0
190.0862 C11H12NO2+ 1 190.0863 -0.03
195.0682 C13H9NO+ 1 195.0679 1.6
196.0758 C13H10NO+ 2 196.0757 0.53
197.0839 C13H11NO+ 1 197.0835 2.1
200.0706 C12H10NO2+ 1 200.0706 -0.18
205.0735 C11H11NO3+ 2 205.0733 0.52
210.0915 C14H12NO+ 2 210.0913 0.91
218.0813 C12H12NO3+ 2 218.0812 0.8
255.0888 C15H13NO3+ 2 255.089 -0.83
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
50.0151 4157.9 1
51.023 5113.8 1
53.0386 85126.2 33
55.0179 22848.9 8
55.0543 112749.8 43
65.0385 12632.1 4
66.0464 3352.6 1
69.0334 49940.9 19
70.0413 3701.8 1
73.0284 11368.1 4
74.0963 5138.4 2
77.0384 30932.3 12
78.0465 5436.1 2
79.0543 4889.3 1
80.0494 3696.1 1
81.0335 9761.3 3
83.0491 270645.8 105
84.0569 3428.2 1
91.0542 56392.4 21
94.0413 9134.2 3
95.0491 254558.3 99
96.0525 2881.1 1
103.0543 38389.5 14
104.0495 2564034.2 999
105.0335 933508.3 363
105.0445 105041.5 40
106.065 11466.8 4
109.0648 5469.5 2
115.0542 55206.5 21
116.0494 4685 1
116.062 6498 2
117.0573 31166.4 12
117.0699 158069.3 61
118.0651 62354.6 24
119.0365 14994.3 5
120.0399 5460.5 2
120.0443 24823.6 9
120.0809 14703 5
121.0478 19097 7
121.0648 7682.1 2
122.06 15154 5
122.068 5300.3 2
123.0681 5658.7 2
127.0542 6749.5 2
128.0496 7504.2 2
128.062 61813.6 24
129.0699 13861.5 5
130.0651 217351.2 84
131.0491 7618.2 2
131.073 7814.9 3
131.0855 5598 2
132.0443 19434.4 7
133.0523 29309.6 11
134.0237 8121.8 3
134.0603 14692.4 5
136.0758 22945.9 8
141.0699 16421.8 6
142.0652 7515.2 2
143.073 152749.7 59
144.0808 427918.3 166
145.0524 6704.4 2
145.0647 34942.4 13
146.06 336013.6 130
148.0394 3854 1
148.0757 17629.6 6
149.0232 2756.1 1
149.0474 15368 5
154.0652 13714.3 5
155.0604 44291.1 17
156.0808 5370.2 2
157.0521 5509.6 2
158.0601 40275.5 15
158.0965 37199.6 14
159.0678 12965 5
160.076 3276.2 1
161.0468 3543.1 1
162.055 9819.8 3
162.0915 7118.9 2
167.0728 31646.3 12
168.0808 29020.8 11
170.0598 24919.8 9
171.068 5650.1 2
172.0757 163986.5 63
176.0707 10308 4
182.0601 5134.1 2
184.0755 17047.9 6
185.0836 11179.8 4
186.0913 216324.4 84
190.0862 19223.6 7
195.0682 5610.7 2
196.0758 18130.9 7
197.0839 6650.8 2
200.0706 4288.5 1
205.0735 3059.7 1
210.0915 15127.9 5
218.0813 19647.8 7
255.0888 4475.8 1
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