ACCESSION: MSBNK-LCSB-LU043404
RECORD_TITLE: Octabenzone; 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 434
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 9908
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9907
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Octabenzone
CH$NAME: (2-hydroxy-4-octoxyphenyl)-phenylmethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26O3
CH$EXACT_MASS: 326.1882
CH$SMILES: CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
CH$LINK: CAS
1843-05-6
CH$LINK: CHEBI
135390
CH$LINK: KEGG
D00441
CH$LINK: PUBCHEM
CID:15797
CH$LINK: INCHIKEY
QUAMTGJKVDWJEQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
15020
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.891 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12660947.25
MS$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$SPLASH: splash10-014u-4920000000-4639ae33791e917d2382
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.04
55.0179 C3H3O+ 1 55.0178 0.82
55.0543 C4H7+ 1 55.0542 0.46
57.0699 C4H9+ 1 57.0699 0.61
63.0229 C5H3+ 1 63.0229 0.2
65.0386 C5H5+ 1 65.0386 0.75
67.0543 C5H7+ 1 67.0542 0.49
69.0335 C4H5O+ 1 69.0335 0.72
69.0699 C5H9+ 1 69.0699 0.49
79.0542 C6H7+ 1 79.0542 0.01
81.0335 C5H5O+ 1 81.0335 0.51
81.0699 C6H9+ 1 81.0699 0.78
91.0543 C7H7+ 1 91.0542 0.84
93.0335 C6H5O+ 1 93.0335 0.46
93.07 C7H9+ 1 93.0699 0.94
95.0492 C6H7O+ 1 95.0491 0.9
95.0856 C7H11+ 1 95.0855 0.81
103.0543 C8H7+ 1 103.0542 1.07
105.0699 C8H9+ 1 105.0699 0.04
108.0558 C7H8O+ 1 108.057 -11.06
110.0714 C7H10O+ 1 110.0726 -11.41
111.0441 C6H7O2+ 1 111.0441 0.28
111.079 C7H11O+ 1 111.0804 -12.78
115.0541 C9H7+ 1 115.0542 -1.02
120.0556 C8H8O+ 1 120.057 -10.97
122.0714 C8H10O+ 1 122.0726 -9.78
128.0623 C10H8+ 1 128.0621 2.08
132.0558 C9H8O+ 1 132.057 -8.46
133.0638 C9H9O+ 1 133.0648 -7.11
134.0715 C9H10O+ 1 134.0726 -8.4
136.0868 C9H12O+ 1 136.0883 -11.03
138.0663 C8H10O2+ 1 138.0675 -9
138.1026 C9H14O+ 1 138.1039 -9.5
139.0741 C8H11O2+ 1 139.0754 -8.7
145.0638 C10H9O+ 1 145.0648 -6.94
146.0713 C10H10O+ 1 146.0726 -8.75
147.0791 C10H11O+ 1 147.0804 -8.88
148.0868 C10H12O+ 1 148.0883 -9.63
150.0664 C9H10O2+ 1 150.0675 -7.27
150.1028 C10H14O+ 1 150.1039 -7.12
152.0823 C9H12O2+ 1 152.0832 -5.83
158.0716 C11H10O+ 1 158.0726 -6.34
160.0506 C10H8O2+ 1 160.0519 -7.7
160.0869 C11H12O+ 1 160.0883 -8.7
161.0947 C11H13O+ 1 161.0961 -8.53
162.1028 C11H14O+ 1 162.1039 -6.86
164.0821 C10H12O2+ 1 164.0832 -6.32
164.118 C11H16O+ 1 164.1196 -9.25
166.0977 C10H14O2+ 1 166.0988 -6.94
167.1054 C10H15O2+ 1 167.1067 -7.43
170.0719 C12H10O+ 1 170.0726 -4.35
172.0872 C12H12O+ 1 172.0883 -6.3
173.0581 C11H9O2+ 1 173.0597 -9.2
178.0979 C11H14O2+ 1 178.0988 -4.99
180.113 C11H16O2+ 1 180.1145 -8.46
182.0711 C13H10O+ 1 182.0726 -8.31
183.079 C13H11O+ 1 183.0804 -7.66
184.0871 C13H12O+ 1 184.0883 -6.11
186.0666 C12H10O2+ 1 186.0675 -5.05
186.1028 C13H14O+ 1 186.1039 -6.08
188.0819 C12H12O2+ 1 188.0832 -7.06
190.1345 C13H18O+ 1 190.1352 -3.86
192.1497 C13H20O+ 1 192.1509 -6.08
194.129 C12H18O2+ 1 194.1301 -5.6
196.0871 C14H12O+ 1 196.0883 -5.86
197.0946 C14H13O+ 1 197.0961 -7.51
198.0667 C13H10O2+ 1 198.0675 -4.25
198.1017 C14H14O+ 1 198.1039 -11.14
199.0749 C13H11O2+ 1 199.0754 -2.21
200.082 C13H12O2+ 1 200.0832 -5.68
208.1454 C13H20O2+ 1 208.1458 -1.88
210.0667 C14H10O2+ 1 210.0675 -4.15
210.1023 C15H14O+ 1 210.1039 -7.53
212.082 C14H12O2+ 1 212.0832 -5.72
212.1185 C15H16O+ 1 212.1196 -5.04
213.0893 C14H13O2+ 1 213.091 -8.1
214.062 C13H10O3+ 1 214.0624 -2.08
214.0962 C14H14O2+ 1 214.0988 -12.24
214.1343 C15H18O+ 1 214.1352 -4.51
224.0821 C15H12O2+ 1 224.0832 -4.66
225.1258 C16H17O+ 1 225.1274 -6.89
226.1336 C16H18O+ 1 226.1352 -7.17
238.0977 C16H14O2+ 1 238.0988 -4.65
238.1339 C17H18O+ 1 238.1352 -5.52
240.1494 C17H20O+ 1 240.1509 -5.93
268.1811 C19H24O+ 1 268.1822 -4.15
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0386 12989.8 260
55.0179 19114 383
55.0543 15359.1 307
57.0699 3227.2 64
63.0229 26281.2 526
65.0386 34836.3 698
67.0543 18519 371
69.0335 4566.8 91
69.0699 3670.5 73
79.0542 14693.6 294
81.0335 4350.5 87
81.0699 2425.2 48
91.0543 40748.8 816
93.0335 7760.3 155
93.07 29061.5 582
95.0492 27651.1 554
95.0856 6750.5 135
103.0543 4100.2 82
105.0699 4745.4 95
108.0558 3763.9 75
110.0714 8456.5 169
111.0441 22901.4 458
111.079 6454 129
115.0541 9524.1 190
120.0556 7723.6 154
122.0714 12045.2 241
128.0623 1925.5 38
132.0558 17306 346
133.0638 6126.6 122
134.0715 10422.5 208
136.0868 3634.3 72
138.0663 49846.3 999
138.1026 6218.6 124
139.0741 40900.1 819
145.0638 2234.8 44
146.0713 8855.4 177
147.0791 7054.5 141
148.0868 5033.1 100
150.0664 6213.5 124
150.1028 20196.2 404
152.0823 10314.7 206
158.0716 14460.8 289
160.0506 13702.7 274
160.0869 12159.9 243
161.0947 3276.8 65
162.1028 5685.9 113
164.0821 6053.6 121
164.118 6370.5 127
166.0977 45573.1 913
167.1054 25470.8 510
170.0719 4151.8 83
172.0872 6439.8 129
173.0581 5142.1 103
178.0979 4942.9 99
180.113 4784.1 95
182.0711 2410.2 48
183.079 2511.7 50
184.0871 14095.8 282
186.0666 9877.4 197
186.1028 5789.8 116
188.0819 6084.3 121
190.1345 2157.4 43
192.1497 4029.1 80
194.129 14404.2 288
196.0871 15978 320
197.0946 5016.9 100
198.0667 4404.9 88
198.1017 8040.8 161
199.0749 5330.7 106
200.082 13859.7 277
208.1454 2427.9 48
210.0667 4392.6 88
210.1023 4663.5 93
212.082 9597 192
212.1185 14230.1 285
213.0893 1766.5 35
214.062 2168.8 43
214.0962 2901.9 58
214.1343 4454.3 89
224.0821 6469.6 129
225.1258 19644 393
226.1336 3975.1 79
238.0977 4097.8 82
238.1339 4839.9 96
240.1494 10480.6 210
268.1811 12678.8 254
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