ACCESSION: MSBNK-LCSB-LU026604
RECORD_TITLE: PD-0333941; LC-ESI-QFT; MS2; CE: 60; 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 9813
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9811
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 25106290.28125
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-1900000000-3cefce072cbcf1855c15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 2.28
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 1 55.0178 0.96
55.0543 C4H7+ 1 55.0542 0.67
65.0387 C5H5+ 1 65.0386 2.4
69.0335 C4H5O+ 1 69.0335 0.39
73.0284 C3H5O2+ 1 73.0284 -0.52
74.0965 C4H12N+ 1 74.0964 0.75
77.0383 C6H5+ 1 77.0386 -2.96
81.0336 C5H5O+ 1 81.0335 0.98
83.0491 C5H7O+ 1 83.0491 -0.11
84.057 C5H8O+ 1 84.057 0.04
91.0542 C7H7+ 1 91.0542 0.08
92.0576 C2H8N2O2+ 1 92.058 -4.6
95.0492 C6H7O+ 1 95.0491 0.34
103.0543 C8H7+ 1 103.0542 0.77
104.0495 C7H6N+ 1 104.0495 0.17
105.0335 C7H5O+ 1 105.0335 0.26
106.0651 C7H8N+ 1 106.0651 0.1
115.0542 C9H7+ 1 115.0542 0.17
116.062 C9H8+ 1 116.0621 -0.06
117.0574 C8H7N+ 1 117.0573 0.59
117.0699 C9H9+ 1 117.0699 -0.02
118.065 C8H8N+ 1 118.0651 -0.93
119.0366 C7H5NO+ 1 119.0366 0.59
120.0399 C4H8O4+ 1 120.0417 -14.99
120.0444 C7H6NO+ 1 120.0444 0.3
120.0808 C8H10N+ 1 120.0808 -0.02
121.0477 C4H9O4+ 1 121.0495 -14.9
121.0649 C8H9O+ 1 121.0648 0.69
122.0601 C7H8NO+ 1 122.06 0.18
123.0678 C7H9NO+ 1 123.0679 -0.53
128.0495 C9H6N+ 1 128.0495 0.43
128.0621 C10H8+ 1 128.0621 0.29
129.0699 C10H9+ 1 129.0699 0.08
130.0652 C9H8N+ 1 130.0651 0.36
131.0853 C10H11+ 1 131.0855 -1.51
132.0444 C8H6NO+ 1 132.0444 0.35
133.0524 C8H7NO+ 1 133.0522 1.28
134.0555 C5H10O4+ 1 134.0574 -13.88
134.0602 C8H8NO+ 1 134.06 0.84
135.0632 C5H11O4+ 1 135.0652 -14.43
136.0758 C8H10NO+ 1 136.0757 0.99
141.0699 C11H9+ 1 141.0699 -0.13
143.073 C10H9N+ 1 143.073 0.68
144.0808 C10H10N+ 1 144.0808 0.37
145.065 C10H9O+ 1 145.0648 1.27
146.0601 C9H8NO+ 1 146.06 0.25
148.0392 C8H6NO2+ 1 148.0393 -0.48
148.0758 C9H10NO+ 1 148.0757 0.59
149.0472 C8H7NO2+ 1 149.0471 0.56
154.0649 C11H8N+ 1 154.0651 -1.17
155.0603 C10H7N2+ 1 155.0604 -0.24
158.0601 C10H8NO+ 1 158.06 0.34
158.0964 C11H12N+ 1 158.0964 -0.2
159.0679 C10H9NO+ 1 159.0679 0.36
160.0753 C10H10NO+ 2 160.0757 -2.2
162.0549 C9H8NO2+ 1 162.055 -0.39
162.0918 C10H12NO+ 1 162.0913 2.66
163.0633 C9H9NO2+ 1 163.0628 3.47
167.0729 C12H9N+ 1 167.073 -0.22
168.0807 C12H10N+ 1 168.0808 -0.2
170.0602 C11H8NO+ 1 170.06 1.23
171.0676 C11H9NO+ 2 171.0679 -1.43
172.0757 C11H10NO+ 1 172.0757 0.19
173.0833 C11H11NO+ 2 173.0835 -1.21
176.0707 C10H10NO2+ 1 176.0706 0.65
182.06 C12H8NO+ 2 182.06 -0.25
182.0963 C13H12N+ 2 182.0964 -0.46
184.0756 C12H10NO+ 2 184.0757 -0.45
185.0835 C12H11NO+ 2 185.0835 -0.02
186.0914 C12H12NO+ 2 186.0913 0.33
187.0993 C12H13NO+ 1 187.0992 0.76
188.0708 C11H10NO2+ 1 188.0706 0.98
190.0864 C11H12NO2+ 1 190.0863 0.94
195.0674 C13H9NO+ 2 195.0679 -2.39
196.0761 C13H10NO+ 1 196.0757 2.17
197.0833 C13H11NO+ 2 197.0835 -0.92
200.0708 C12H10NO2+ 1 200.0706 0.82
205.0736 C11H11NO3+ 2 205.0733 1.34
206.0812 C11H12NO3+ 2 206.0812 -0.05
210.0916 C14H12NO+ 2 210.0913 1.05
214.0867 C13H12NO2+ 1 214.0863 1.88
218.0812 C12H12NO3+ 2 218.0812 0.24
228.102 C14H14NO2+ 1 228.1019 0.28
255.0889 C15H13NO3+ 2 255.089 -0.35
270.1126 C16H16NO3+ 2 270.1125 0.39
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
51.023 5421.2 2
53.0386 33364.4 12
55.0179 11714.3 4
55.0543 96186.4 36
65.0387 5858.5 2
69.0335 37533.2 14
73.0284 9905.3 3
74.0965 3638.9 1
77.0383 14494.6 5
81.0336 4677.9 1
83.0491 540178.9 204
84.057 9817.3 3
91.0542 24482.9 9
92.0576 3519.2 1
95.0492 78198.9 29
103.0543 11623.2 4
104.0495 2634065.8 999
105.0335 922937.2 350
106.0651 7655.7 2
115.0542 22057.6 8
116.062 3019.9 1
117.0574 8551 3
117.0699 98281 37
118.065 30203.5 11
119.0366 12072.4 4
120.0399 7684.9 2
120.0444 18540.7 7
120.0808 6606.8 2
121.0477 13084.4 4
121.0649 5378.3 2
122.0601 12948.5 4
123.0678 5926.7 2
128.0495 3912.5 1
128.0621 53871.6 20
129.0699 8682.8 3
130.0652 119865.1 45
131.0853 8159 3
132.0444 19506 7
133.0524 57661.6 21
134.0555 28189.1 10
134.0602 8657.1 3
135.0632 3346 1
136.0758 23363.2 8
141.0699 10364.1 3
143.073 128444.5 48
144.0808 756684.4 286
145.065 16376 6
146.0601 326878.7 123
148.0392 4115 1
148.0758 15282.8 5
149.0472 32428 12
154.0649 7096.3 2
155.0603 19503.5 7
158.0601 65108.3 24
158.0964 48405.3 18
159.0679 9236.4 3
160.0753 5394.5 2
162.0549 11473.3 4
162.0918 13445.9 5
163.0633 22891.3 8
167.0729 12528.1 4
168.0807 22434.3 8
170.0602 14138.4 5
171.0676 3446 1
172.0757 195528.4 74
173.0833 6680 2
176.0707 24314.8 9
182.06 3337.3 1
182.0963 9099.4 3
184.0756 10058 3
185.0835 28388.1 10
186.0914 899744.7 341
187.0993 14143.8 5
188.0708 7182.2 2
190.0864 40881.6 15
195.0674 3608.4 1
196.0761 7925.4 3
197.0833 13407.1 5
200.0708 13337.2 5
205.0736 23823.5 9
206.0812 3285.9 1
210.0916 30459.4 11
214.0867 4099.9 1
218.0812 143797.3 54
228.102 11710.2 4
255.0889 11018.1 4
270.1126 10864.6 4
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