ACCESSION: MSBNK-LCSB-LU043402
RECORD_TITLE: Octabenzone; LC-ESI-QFT; MS2; CE: 30; 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 9896
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9894
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 13538333
MS$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$SPLASH: splash10-014i-0950000000-b425b65e3ae1b5811779
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.08
55.0543 C4H7+ 1 55.0542 1.29
69.0698 C5H9+ 1 69.0699 -1.5
79.0543 C6H7+ 1 79.0542 0.5
91.0542 C7H7+ 1 91.0542 0.25
93.0699 C7H9+ 1 93.0699 0.04
95.0856 C7H11+ 1 95.0855 0.73
114.0662 C6H10O2+ 1 114.0675 -11.6
120.0553 C8H8O+ 1 120.057 -13.51
132.0556 C9H8O+ 1 132.057 -10.42
134.0716 C9H10O+ 1 134.0726 -7.72
138.0661 C8H10O2+ 1 138.0675 -10.11
139.074 C8H11O2+ 1 139.0754 -9.57
140.0818 C8H12O2+ 1 140.0832 -9.81
148.0872 C10H12O+ 1 148.0883 -7.05
150.1027 C10H14O+ 1 150.1039 -8.04
154.0975 C9H14O2+ 1 154.0988 -8.69
160.0503 C10H8O2+ 1 160.0519 -9.6
160.087 C11H12O+ 1 160.0883 -8.03
161.0945 C11H13O+ 1 161.0961 -9.86
162.1027 C11H14O+ 1 162.1039 -7.33
164.082 C10H12O2+ 1 164.0832 -6.97
166.0975 C10H14O2+ 1 166.0988 -8.13
167.1053 C10H15O2+ 1 167.1067 -8.16
170.0705 C12H10O+ 1 170.0726 -12.24
172.0875 C12H12O+ 1 172.0883 -4.62
178.0976 C11H14O2+ 1 178.0988 -7.05
178.1333 C12H18O+ 1 178.1352 -10.52
180.1131 C11H16O2+ 1 180.1145 -7.61
180.1498 C12H20O+ 1 180.1509 -5.71
181.1213 C11H17O2+ 1 181.1223 -5.62
184.0867 C13H12O+ 1 184.0883 -8.67
185.0956 C13H13O+ 1 185.0961 -2.92
186.0663 C12H10O2+ 1 186.0675 -6.69
186.1028 C13H14O+ 1 186.1039 -5.75
186.1277 C10H18O3+ 1 186.125 14.11
188.0819 C12H12O2+ 1 188.0832 -6.58
190.1341 C13H18O+ 1 190.1352 -5.94
192.113 C12H16O2+ 1 192.1145 -7.7
192.1495 C13H20O+ 1 192.1509 -7.03
194.1285 C12H18O2+ 1 194.1301 -8.51
200.0819 C13H12O2+ 1 200.0832 -6.6
204.1499 C14H20O+ 1 204.1509 -4.53
206.1289 C13H18O2+ 1 206.1301 -5.95
208.1444 C13H20O2+ 1 208.1458 -6.43
212.0821 C14H12O2+ 1 212.0832 -5.07
213.0897 C14H13O2+ 1 213.091 -6.02
214.0965 C14H14O2+ 1 214.0988 -10.89
214.134 C15H18O+ 1 214.1352 -5.51
224.0825 C15H12O2+ 1 224.0832 -3.02
226.1339 C16H18O+ 1 226.1352 -5.68
228.15 C16H20O+ 1 228.1509 -3.91
238.0977 C16H14O2+ 1 238.0988 -4.78
239.1059 C16H15O2+ 1 239.1067 -3.01
240.1129 C16H16O2+ 1 240.1145 -6.79
240.1495 C17H20O+ 1 240.1509 -5.68
254.1287 C17H18O2+ 1 254.1301 -5.7
254.1658 C18H22O+ 1 254.1665 -2.79
256.1446 C17H20O2+ 1 256.1458 -4.78
256.1813 C18H24O+ 1 256.1822 -3.27
268.1807 C19H24O+ 1 268.1822 -5.29
282.1599 C19H22O2+ 1 282.1614 -5.31
327.1947 C21H27O3+ 1 327.1955 -2.5
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
55.0178 4032.9 32
55.0543 3087.7 24
69.0698 4209.1 34
79.0543 7091.7 57
91.0542 5557.7 44
93.0699 14563 117
95.0856 6349.6 51
114.0662 5346.4 43
120.0553 3558.3 28
132.0556 2382.7 19
134.0716 4033.8 32
138.0661 4149.8 33
139.074 3776 30
140.0818 3812.9 30
148.0872 2487.8 20
150.1027 17151.9 138
154.0975 4839.9 39
160.0503 5902.8 47
160.087 28003.1 226
161.0945 3989.8 32
162.1027 11247.4 90
164.082 11283.3 91
166.0975 123557.3 999
167.1053 94077.5 760
170.0705 1960.8 15
172.0875 1976.4 15
178.0976 9283.7 75
178.1333 2634 21
180.1131 13234 107
180.1498 9116.9 73
181.1213 2938.2 23
184.0867 3265.2 26
185.0956 2050.7 16
186.0663 4046.9 32
186.1028 2522.3 20
186.1277 30583.5 247
188.0819 9702.3 78
190.1341 4126.9 33
192.113 5398.8 43
192.1495 25662.8 207
194.1285 14617.6 118
200.0819 14103.6 114
204.1499 3281.9 26
206.1289 4012.9 32
208.1444 39684 320
212.0821 23889.8 193
213.0897 5215.7 42
214.0965 4504.7 36
214.134 13018.4 105
224.0825 3455.3 27
226.1339 6045.4 48
228.15 7629.9 61
238.0977 3474.3 28
239.1059 4077.7 32
240.1129 3686.5 29
240.1495 17620.7 142
254.1287 47688.9 385
254.1658 4641.8 37
256.1446 3808.4 30
256.1813 10163.5 82
268.1807 56378.2 455
282.1599 23485.7 189
327.1947 21900.2 177
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