ACCESSION: MSBNK-LCSB-LU043403
RECORD_TITLE: Octabenzone; 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 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 9929
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9928
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.891 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 12120521.6875
MS$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$SPLASH: splash10-014i-2930000000-153c7164306894c2a2f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.68
55.0179 C3H3O+ 1 55.0178 1.37
55.0543 C4H7+ 1 55.0542 0.46
63.023 C5H3+ 1 63.0229 0.56
65.0386 C5H5+ 1 65.0386 -0.07
67.0543 C5H7+ 1 67.0542 0.61
69.0334 C4H5O+ 1 69.0335 -0.72
69.0698 C5H9+ 1 69.0699 -0.73
79.0542 C6H7+ 1 79.0542 0.01
81.0337 C5H5O+ 1 81.0335 2.3
81.07 C6H9+ 1 81.0699 1.16
91.0543 C7H7+ 1 91.0542 1.09
93.0338 C6H5O+ 1 93.0335 3.25
93.0699 C7H9+ 1 93.0699 0.78
95.0493 C6H7O+ 1 95.0491 1.15
95.0855 C7H11+ 1 95.0855 0.17
103.0542 C8H7+ 1 103.0542 -0.12
105.0699 C8H9+ 1 105.0699 0.4
110.0713 C7H10O+ 1 110.0726 -11.69
111.0441 C6H7O2+ 1 111.0441 0.82
114.0666 C6H10O2+ 1 114.0675 -8.59
120.0557 C8H8O+ 1 120.057 -10.52
122.0711 C8H10O+ 1 122.0726 -12.09
128.0623 C10H8+ 1 128.0621 1.84
132.0558 C9H8O+ 1 132.057 -8.69
133.0641 C9H9O+ 1 133.0648 -5.16
134.0712 C9H10O+ 1 134.0726 -10.9
136.0866 C9H12O+ 1 136.0883 -12.49
138.0662 C8H10O2+ 1 138.0675 -9.66
138.1027 C9H14O+ 1 138.1039 -8.73
139.0741 C8H11O2+ 1 139.0754 -9.35
146.0711 C10H10O+ 1 146.0726 -10.42
147.0793 C10H11O+ 1 147.0804 -7.43
148.0869 C10H12O+ 1 148.0883 -9.32
150.0658 C9H10O2+ 1 150.0675 -11.64
150.1027 C10H14O+ 1 150.1039 -8.14
152.0821 C9H12O2+ 1 152.0832 -6.94
158.0717 C11H10O+ 1 158.0726 -5.66
160.0507 C10H8O2+ 1 160.0519 -7.41
160.087 C11H12O+ 1 160.0883 -8.13
161.0952 C11H13O+ 1 161.0961 -5.41
162.1027 C11H14O+ 1 162.1039 -7.33
164.082 C10H12O2+ 1 164.0832 -7.06
164.1186 C11H16O+ 1 164.1196 -6.18
166.0976 C10H14O2+ 1 166.0988 -7.58
167.1054 C10H15O2+ 1 167.1067 -7.7
170.0715 C12H10O+ 1 170.0726 -6.32
172.0874 C12H12O+ 1 172.0883 -5.15
173.0586 C11H9O2+ 1 173.0597 -6.2
178.0977 C11H14O2+ 1 178.0988 -6.28
180.1132 C11H16O2+ 1 180.1145 -6.94
180.1497 C12H20O+ 1 180.1509 -6.73
181.122 C11H17O2+ 1 181.1223 -1.91
183.0791 C13H11O+ 1 183.0804 -7.24
184.0871 C13H12O+ 1 184.0883 -6.52
185.0951 C13H13O+ 1 185.0961 -5.15
186.0663 C12H10O2+ 1 186.0675 -6.61
186.1022 C13H14O+ 1 186.1039 -9.03
188.0819 C12H12O2+ 1 188.0832 -6.98
192.1131 C12H16O2+ 1 192.1145 -7.22
192.1499 C13H20O+ 1 192.1509 -5.04
194.129 C12H18O2+ 1 194.1301 -6
197.0936 C14H13O+ 1 197.0961 -12.7
198.0667 C13H10O2+ 1 198.0675 -4.02
198.101 C14H14O+ 1 198.1039 -14.92
199.0744 C13H11O2+ 1 199.0754 -4.97
200.0824 C13H12O2+ 1 200.0832 -3.85
208.1449 C13H20O2+ 1 208.1458 -4.16
210.103 C15H14O+ 1 210.1039 -4.19
212.0824 C14H12O2+ 1 212.0832 -3.63
212.1185 C15H16O+ 1 212.1196 -5.04
213.0894 C14H13O2+ 1 213.091 -7.38
214.0609 C13H10O3+ 1 214.0624 -7.07
214.0968 C14H14O2+ 1 214.0988 -9.6
214.1341 C15H18O+ 1 214.1352 -5.01
224.0823 C15H12O2+ 1 224.0832 -4.11
225.1263 C16H17O+ 1 225.1274 -4.92
226.1341 C16H18O+ 1 226.1352 -5.08
238.0978 C16H14O2+ 1 238.0988 -4.52
239.1063 C16H15O2+ 1 239.1067 -1.54
240.1132 C16H16O2+ 1 240.1145 -5.45
240.1496 C17H20O+ 1 240.1509 -5.42
254.1292 C17H18O2+ 1 254.1301 -3.72
268.181 C19H24O+ 1 268.1822 -4.38
327.1938 C21H27O3+ 1 327.1955 -5.12
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0386 4165.6 45
55.0179 11307.5 124
55.0543 9483.3 104
63.023 6496.9 71
65.0386 10281.2 113
67.0543 8070.3 88
69.0334 3998.8 44
69.0698 4220.3 46
79.0542 9951.3 109
81.0337 2370.1 26
81.07 3486.5 38
91.0543 16922.2 186
93.0338 2924.1 32
93.0699 33001.2 363
95.0493 8894.1 98
95.0855 8192.3 90
103.0542 2501.8 27
105.0699 2106.3 23
110.0713 3111.7 34
111.0441 9479.3 104
114.0666 2135.6 23
120.0557 3952.3 43
122.0711 3356.3 37
128.0623 2552 28
132.0558 9037.3 99
133.0641 2625.9 28
134.0712 10007.6 110
136.0866 2119.8 23
138.0662 20560.2 226
138.1027 5019.7 55
139.0741 23000.4 253
146.0711 4043.2 44
147.0793 4383.4 48
148.0869 4246.4 46
150.0658 3674.4 40
150.1027 18900.1 208
152.0821 7956 87
158.0717 5487.7 60
160.0507 13177.5 145
160.087 14142.1 155
161.0952 2794.5 30
162.1027 7802.3 86
164.082 7102.6 78
164.1186 4760.7 52
166.0976 90588.6 999
167.1054 73708.1 812
170.0715 2896 31
172.0874 4395.7 48
173.0586 3714.3 40
178.0977 7499.6 82
180.1132 6087.3 67
180.1497 3465.7 38
181.122 2135.9 23
183.0791 1973.6 21
184.0871 6789.9 74
185.0951 3475.3 38
186.0663 3551.6 39
186.1022 3272.5 36
188.0819 9003.4 99
192.1131 2827.7 31
192.1499 11916.7 131
194.129 20315.2 224
197.0936 3443.7 37
198.0667 2398.4 26
198.101 8314.1 91
199.0744 7670.4 84
200.0824 13117.4 144
208.1449 8632.4 95
210.103 3941.5 43
212.0824 18787.7 207
212.1185 6360.3 70
213.0894 4514.9 49
214.0609 3390.4 37
214.0968 3484.5 38
214.1341 5754.3 63
224.0823 3854.6 42
225.1263 11684.4 128
226.1341 6372.1 70
238.0978 4955.9 54
239.1063 2813.2 31
240.1132 2273.4 25
240.1496 20805.7 229
254.1292 11474.6 126
268.181 40462 446
327.1938 2293.2 25
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