ACCESSION: MSBNK-LCSB-LU026606
RECORD_TITLE: PD-0333941; 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 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 9763
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9762
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 27398320.0625
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-2900000000-520118a4513b500d21d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.88
51.023 C4H3+ 1 51.0229 0.71
53.0386 C4H5+ 1 53.0386 0.53
55.0178 C3H3O+ 1 55.0178 0.06
55.0542 C4H7+ 1 55.0542 0.25
65.0385 C5H5+ 1 65.0386 -0.89
66.0464 C5H6+ 1 66.0464 -0.36
69.0335 C4H5O+ 1 69.0335 -0.39
70.0413 C4H6O+ 1 70.0413 -0.53
73.0284 C3H5O2+ 1 73.0284 0.1
77.0385 C6H5+ 1 77.0386 -0.68
78.0464 C6H6+ 1 78.0464 -0.42
79.0541 C6H7+ 1 79.0542 -1.24
80.0494 C5H6N+ 1 80.0495 -1.02
81.0334 C5H5O+ 1 81.0335 -0.62
83.0491 C5H7O+ 1 83.0491 -0.11
91.0542 C7H7+ 1 91.0542 0.25
92.0575 C2H8N2O2+ 1 92.058 -5.76
94.0414 C6H6O+ 1 94.0413 0.64
95.0492 C6H7O+ 1 95.0491 0.18
96.0524 CH8N2O3+ 1 96.0529 -5.81
103.0543 C8H7+ 1 103.0542 0.4
104.0495 C7H6N+ 1 104.0495 0.02
105.0335 C7H5O+ 1 105.0335 0.26
105.0446 C6H5N2+ 1 105.0447 -0.85
106.0651 C7H8N+ 1 106.0651 -0.18
109.0647 C7H9O+ 1 109.0648 -0.71
115.0543 C9H7+ 1 115.0542 0.37
116.0495 C8H6N+ 1 116.0495 0.43
116.062 C9H8+ 1 116.0621 -0.71
117.0573 C8H7N+ 1 117.0573 0.07
117.0699 C9H9+ 1 117.0699 0.11
118.0651 C8H8N+ 1 118.0651 -0.09
119.0365 C7H5NO+ 1 119.0366 -0.37
120.0402 C4H8O4+ 1 120.0417 -12.39
120.0443 C7H6NO+ 1 120.0444 -0.39
120.0808 C8H10N+ 1 120.0808 0.04
121.0478 C4H9O4+ 1 121.0495 -14.02
121.0647 C8H9O+ 1 121.0648 -1.01
122.0599 C7H8NO+ 1 122.06 -1.38
122.0679 C3H10N2O3+ 1 122.0686 -5.83
127.0542 C10H7+ 1 127.0542 -0.27
128.0497 C9H6N+ 1 128.0495 1.86
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.28
130.0652 C9H8N+ 1 130.0651 0.24
131.049 C9H7O+ 1 131.0491 -1.33
131.0729 C9H9N+ 1 131.073 -0.09
131.0856 C10H11+ 1 131.0855 0.47
132.0445 C8H6NO+ 1 132.0444 0.69
133.0526 C8H7NO+ 1 133.0522 2.89
134.0233 C7H4NO2+ 1 134.0237 -2.85
134.0603 C8H8NO+ 1 134.06 1.86
136.0758 C8H10NO+ 1 136.0757 0.65
141.0699 C11H9+ 1 141.0699 0.2
142.0649 C10H8N+ 1 142.0651 -1.27
143.073 C10H9N+ 1 143.073 0.25
144.0808 C10H10N+ 1 144.0808 0.16
145.052 C9H7NO+ 1 145.0522 -1.66
145.0649 C10H9O+ 1 145.0648 0.53
146.06 C9H8NO+ 1 146.06 -0.06
148.0755 C9H10NO+ 1 148.0757 -0.95
149.0472 C8H7NO2+ 1 149.0471 0.15
154.0651 C11H8N+ 1 154.0651 -0.38
155.0603 C10H7N2+ 1 155.0604 -0.24
156.0808 C11H10N+ 1 156.0808 0.15
157.052 C10H7NO+ 1 157.0522 -1.43
158.0601 C10H8NO+ 1 158.06 0.15
158.0964 C11H12N+ 1 158.0964 -0.2
159.0679 C10H9NO+ 1 159.0679 0.07
160.0752 C10H10NO+ 2 160.0757 -3.06
161.0466 C9H7NO2+ 1 161.0471 -3.16
162.0546 C9H8NO2+ 1 162.055 -1.99
162.0917 C10H12NO+ 1 162.0913 2.48
167.073 C12H9N+ 1 167.073 0.33
168.0809 C12H10N+ 1 168.0808 0.61
170.0599 C11H8NO+ 1 170.06 -0.56
171.0677 C11H9NO+ 2 171.0679 -1.17
172.0757 C11H10NO+ 1 172.0757 0.1
182.0601 C12H8NO+ 1 182.06 0.51
184.0756 C12H10NO+ 2 184.0757 -0.29
186.0914 C12H12NO+ 2 186.0913 0.41
195.0679 C13H9NO+ 2 195.0679 0.43
196.0754 C13H10NO+ 2 196.0757 -1.49
210.091 C14H12NO+ 2 210.0913 -1.64
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
50.0152 4880.9 1
51.023 8138.3 3
53.0386 193932.3 78
55.0178 30103.3 12
55.0542 98282.4 39
65.0385 19544.3 7
66.0464 4603.1 1
69.0335 47980.7 19
70.0413 2698.2 1
73.0284 9871.9 4
77.0385 66518.6 27
78.0464 9285.5 3
79.0541 9080.3 3
80.0494 4796.8 1
81.0334 24213.6 9
83.0491 128098.7 52
91.0542 143456.3 58
92.0575 6250.1 2
94.0414 23860.6 9
95.0492 552979.3 224
96.0524 3798.7 1
103.0543 71449.8 29
104.0495 2460582.5 999
105.0335 793410.9 322
105.0446 204726.4 83
106.0651 10504.7 4
109.0647 7781.5 3
115.0543 135144.2 54
116.0495 12626.1 5
116.062 24351.1 9
117.0573 89496.2 36
117.0699 164693.4 66
118.0651 114484.1 46
119.0365 10214.7 4
120.0402 5088.9 2
120.0443 29470.7 11
120.0808 8543.8 3
121.0478 16596.2 6
121.0647 8431.6 3
122.0599 12485.5 5
122.0679 4052.2 1
127.0542 16165 6
128.0497 20408.5 8
128.062 78705.8 31
129.0698 18501.5 7
130.0652 229088 93
131.049 7264 2
131.0729 9430.3 3
131.0856 3850.8 1
132.0445 24686.7 10
133.0526 22536.2 9
134.0233 6394.9 2
134.0603 14227.8 5
136.0758 23649.9 9
141.0699 23029.4 9
142.0649 22705.7 9
143.073 180708.6 73
144.0808 184786.5 75
145.052 4989.3 2
145.0649 36593.2 14
146.06 248486.3 100
148.0755 8950.5 3
149.0472 4249.4 1
154.0651 26558.7 10
155.0603 47974.6 19
156.0808 9108.2 3
157.052 3777.3 1
158.0601 27103.6 11
158.0964 29771.4 12
159.0679 8358.5 3
160.0752 4041.8 1
161.0466 3731.5 1
162.0546 7602.1 3
162.0917 3052.8 1
167.073 50480.8 20
168.0809 22776.7 9
170.0599 31778.4 12
171.0677 4150.3 1
172.0757 85874.7 34
182.0601 4859.6 1
184.0756 21025.3 8
186.0914 68717.3 27
195.0679 5635.2 2
196.0754 12088.5 4
210.091 6946.4 2
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