ACCESSION: MSBNK-LCSB-LU035303
RECORD_TITLE: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid; 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 353
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 10089
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10084
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid
CH$NAME: 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid
CH$NAME: 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H26O7
CH$EXACT_MASS: 402.1679
CH$SMILES: CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O
CH$IUPAC: InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
CH$LINK: CAS
79558-09-1
CH$LINK: CHEBI
94812
CH$LINK: PUBCHEM
CID:6603901
CH$LINK: INCHIKEY
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5036209
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.209 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 403.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10109465.25
MS$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$SPLASH: splash10-06rj-0900000000-3d2a437e5e8d56358c58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.16
53.0021 C3HO+ 1 53.0022 -1.18
53.0385 C4H5+ 1 53.0386 -1.12
55.0178 C3H3O+ 1 55.0178 -0.29
57.0336 C3H5O+ 1 57.0335 1.56
65.0385 C5H5+ 1 65.0386 -0.54
67.0542 C5H7+ 1 67.0542 -0.87
68.997 C3HO2+ 1 68.9971 -0.82
69.0335 C4H5O+ 1 69.0335 -0.5
77.0382 C6H5+ 1 77.0386 -4.64
79.0542 C6H7+ 1 79.0542 -0.47
81.0335 C5H5O+ 1 81.0335 0.32
81.0699 C6H9+ 1 81.0699 -0.06
83.0491 C5H7O+ 1 83.0491 0.07
91.0541 C7H7+ 1 91.0542 -1.09
92.0257 C6H4O+ 1 92.0257 0.19
93.0335 C6H5O+ 1 93.0335 -0.44
93.0699 C7H9+ 1 93.0699 0.2
94.0414 C6H6O+ 1 94.0413 0.64
95.0491 C6H7O+ 1 95.0491 -0.14
103.0542 C8H7+ 1 103.0542 -0.12
105.0335 C7H5O+ 1 105.0335 -0.1
105.0699 C8H9+ 1 105.0699 0.04
107.0491 C7H7O+ 1 107.0491 -0.16
107.0855 C8H11+ 1 107.0855 -0.52
109.0284 C6H5O2+ 1 109.0284 0.14
109.0648 C7H9O+ 1 109.0648 -0.01
110.0359 C6H6O2+ 1 110.0362 -3.3
111.044 C6H7O2+ 1 111.0441 -0.55
115.0541 C9H7+ 1 115.0542 -0.82
117.0699 C9H9+ 1 117.0699 0.24
119.0489 C8H7O+ 1 119.0491 -2.32
119.0857 C9H11+ 1 119.0855 1.52
120.0569 C8H8O+ 1 120.057 -0.42
121.0285 C7H5O2+ 1 121.0284 0.57
121.0648 C8H9O+ 1 121.0648 0.25
122.0361 C7H6O2+ 1 122.0362 -1.09
123.044 C7H7O2+ 1 123.0441 -0.3
124.0518 C7H8O2+ 1 124.0519 -0.51
125.0596 C7H9O2+ 1 125.0597 -1.03
131.0491 C9H7O+ 1 131.0491 -0.63
131.0857 C10H11+ 1 131.0855 1.17
133.0647 C9H9O+ 1 133.0648 -0.69
134.0729 C9H10O+ 1 134.0726 2.41
135.0441 C8H7O2+ 1 135.0441 0.11
135.0804 C9H11O+ 1 135.0804 -0.52
137.0597 C8H9O2+ 1 137.0597 0.04
139.0749 C8H11O2+ 1 139.0754 -3.21
145.0646 C10H9O+ 1 145.0648 -1.47
147.0439 C9H7O2+ 1 147.0441 -0.73
147.0803 C10H11O+ 1 147.0804 -0.79
148.0519 C9H8O2+ 1 148.0519 -0.09
149.0597 C9H9O2+ 1 149.0597 0.14
150.0675 C9H10O2+ 1 150.0675 0.05
151.0753 C9H11O2+ 1 151.0754 -0.13
153.0546 C8H9O3+ 1 153.0546 -0.34
153.0909 C9H13O2+ 1 153.091 -0.49
155.0705 C8H11O3+ 1 155.0703 1.77
161.06 C10H9O2+ 1 161.0597 1.84
162.0677 C10H10O2+ 1 162.0675 1
163.0753 C10H11O2+ 1 163.0754 -0.2
165.0546 C9H9O3+ 1 165.0546 -0.29
165.091 C10H13O2+ 1 165.091 -0.25
167.0338 C8H7O4+ 1 167.0339 -0.3
173.096 C12H13O+ 1 173.0961 -0.43
174.0682 C11H10O2+ 1 174.0675 3.76
175.0754 C11H11O2+ 1 175.0754 0.18
177.091 C11H13O2+ 1 177.091 -0.3
179.0703 C10H11O3+ 1 179.0703 0.13
181.0495 C9H9O4+ 1 181.0495 -0.3
189.0909 C12H13O2+ 1 189.091 -0.55
191.0698 C11H11O3+ 1 191.0703 -2.37
191.1067 C12H15O2+ 1 191.1067 -0.02
192.0781 C11H12O3+ 1 192.0781 0.05
193.0859 C11H13O3+ 1 193.0859 -0.01
193.1223 C12H17O2+ 1 193.1223 0.03
195.1016 C11H15O3+ 1 195.1016 0.04
203.1064 C13H15O2+ 1 203.1067 -1.16
205.0856 C12H13O3+ 1 205.0859 -1.58
205.1222 C13H17O2+ 1 205.1223 -0.5
207.1015 C12H15O3+ 1 207.1016 -0.18
209.0814 C11H13O4+ 1 209.0808 2.54
215.0707 C13H11O3+ 1 215.0703 1.79
217.1225 C14H17O2+ 1 217.1223 1.01
233.1172 C14H17O3+ 1 233.1172 -0.11
235.1333 C14H19O3+ 1 235.1329 1.82
257.1167 C16H17O3+ 1 257.1172 -1.92
357.1707 C21H25O5+ 1 357.1697 2.97
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
51.023 2693.1 2
53.0021 5125.5 4
53.0385 15063 13
55.0178 30033.3 26
57.0336 3001.7 2
65.0385 11750.9 10
67.0542 18285.4 16
68.997 6132.1 5
69.0335 7632.1 6
77.0382 12983.7 11
79.0542 202232.4 177
81.0335 12304.2 10
81.0699 6995.4 6
83.0491 4297.1 3
91.0541 39701.1 34
92.0257 4490.4 3
93.0335 23518.9 20
93.0699 29905.5 26
94.0414 8132.7 7
95.0491 328076.8 287
103.0542 27000.5 23
105.0335 30590 26
105.0699 202260.2 177
107.0491 767930.5 672
107.0855 54424.2 47
109.0284 265081.3 232
109.0648 56259.3 49
110.0359 3792.6 3
111.044 78091 68
115.0541 16232.1 14
117.0699 44599.3 39
119.0489 3905.2 3
119.0857 4302.9 3
120.0569 3902.9 3
121.0285 11262.7 9
121.0648 46193.2 40
122.0361 15264.7 13
123.044 495326.4 433
124.0518 9724.1 8
125.0596 32430.7 28
131.0491 4285.1 3
131.0857 4911.2 4
133.0647 63213 55
134.0729 3721.9 3
135.0441 323097.8 283
135.0804 1062066 930
137.0597 300003.9 262
139.0749 3332.8 2
145.0646 11934.6 10
147.0439 54509.1 47
147.0803 10978.1 9
148.0519 10379.8 9
149.0597 192203.7 168
150.0675 306935.8 268
151.0753 536680.9 470
153.0546 165473.8 144
153.0909 81174.7 71
155.0705 2614.6 2
161.06 42980.8 37
162.0677 5057.7 4
163.0753 1140375.8 999
165.0546 150688.5 132
165.091 318044.6 278
167.0338 104079.6 91
173.096 3170.7 2
174.0682 3100 2
175.0754 67886.7 59
177.091 307693.3 269
179.0703 94181.8 82
181.0495 515276.3 451
189.0909 72308.5 63
191.0698 4874 4
191.1067 52020.9 45
192.0781 4777.2 4
193.0859 113025.6 99
193.1223 128169.7 112
195.1016 578364.8 506
203.1064 9292.8 8
205.0856 18399 16
205.1222 10096.2 8
207.1015 232661.2 203
209.0814 3591 3
215.0707 2913 2
217.1225 4150.3 3
233.1172 21794 19
235.1333 16535.3 14
257.1167 3511.2 3
357.1707 3180.5 2
//
