ACCESSION: MSBNK-LCSB-LU043406
RECORD_TITLE: Octabenzone; LC-ESI-QFT; MS2; CE: 90; 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 9853
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9852
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 12990937.21875
MS$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$SPLASH: splash10-02ta-9600000000-aa16f58c23e55c54182d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.88
51.0231 C4H3+ 1 51.0229 2.43
53.0023 C3HO+ 1 53.0022 1.91
53.0386 C4H5+ 1 53.0386 1.04
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 1.01
63.0229 C5H3+ 1 63.0229 0.14
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 -0.19
69.0336 C4H5O+ 1 69.0335 0.94
77.0386 C6H5+ 1 77.0386 0.6
79.0542 C6H7+ 1 79.0542 -0.18
81.0335 C5H5O+ 1 81.0335 0.32
81.0699 C6H9+ 1 81.0699 0.13
91.0543 C7H7+ 1 91.0542 0.75
93.0337 C6H5O+ 1 93.0335 2.43
93.07 C7H9+ 1 93.0699 1.6
95.0492 C6H7O+ 1 95.0491 0.58
103.0543 C8H7+ 1 103.0542 0.99
105.07 C8H9+ 1 105.0699 1.13
108.0558 C7H8O+ 1 108.057 -10.71
110.0713 C7H10O+ 1 110.0726 -11.62
111.0441 C6H7O2+ 1 111.0441 0.55
111.0792 C7H11O+ 1 111.0804 -11.2
115.0542 C9H7+ 1 115.0542 -0.23
120.0558 C8H8O+ 1 120.057 -9.63
122.0714 C8H10O+ 1 122.0726 -10.09
128.0623 C10H8+ 1 128.0621 1.96
132.0558 C9H8O+ 1 132.057 -8.92
133.0637 C9H9O+ 1 133.0648 -8.26
134.0716 C9H10O+ 1 134.0726 -7.83
136.0875 C9H12O+ 1 136.0883 -5.31
138.0662 C8H10O2+ 1 138.0675 -9.66
139.0743 C8H11O2+ 1 139.0754 -7.38
141.07 C11H9+ 1 141.0699 0.52
145.0643 C10H9O+ 1 145.0648 -3.15
146.0713 C10H10O+ 1 146.0726 -9.17
147.0793 C10H11O+ 1 147.0804 -7.74
148.0871 C10H12O+ 1 148.0883 -7.77
150.0665 C9H10O2+ 1 150.0675 -7.07
150.1027 C10H14O+ 1 150.1039 -8.04
152.0819 C9H12O2+ 1 152.0832 -8.64
158.0711 C11H10O+ 1 158.0726 -9.33
160.0506 C10H8O2+ 1 160.0519 -7.7
160.087 C11H12O+ 1 160.0883 -7.65
166.0977 C10H14O2+ 1 166.0988 -6.85
170.0709 C12H10O+ 1 170.0726 -9.82
172.0873 C12H12O+ 1 172.0883 -5.86
182.0718 C13H10O+ 1 182.0726 -4.29
183.0794 C13H11O+ 1 183.0804 -5.74
184.0873 C13H12O+ 1 184.0883 -5.11
186.0665 C12H10O2+ 1 186.0675 -5.63
196.0873 C14H12O+ 1 196.0883 -5.09
197.0945 C14H13O+ 1 197.0961 -8.13
198.0668 C13H10O2+ 1 198.0675 -3.86
199.0758 C13H11O2+ 1 199.0754 2.08
200.082 C13H12O2+ 1 200.0832 -5.91
210.0666 C14H10O2+ 1 210.0675 -4.59
210.1029 C15H14O+ 1 210.1039 -4.99
212.0819 C14H12O2+ 1 212.0832 -6
238.1334 C17H18O+ 1 238.1352 -7.63
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0152 2976.3 22
51.0231 6881.8 52
53.0023 8182.9 62
53.0386 34191 262
55.0179 40955.3 314
55.0543 15394.6 118
63.0229 58969.1 453
65.0386 129889.9 999
67.0542 22226.6 170
69.0336 6714.8 51
77.0386 8537.1 65
79.0542 21179.4 162
81.0335 7291.1 56
81.0699 2514.4 19
91.0543 61450.1 472
93.0337 9266.6 71
93.07 8040.6 61
95.0492 51536.4 396
103.0543 9476.8 72
105.07 2816.3 21
108.0558 5183.5 39
110.0713 18627.3 143
111.0441 27875.4 214
111.0792 5159.5 39
115.0542 29785.1 229
120.0558 5433.4 41
122.0714 10049 77
128.0623 8367.5 64
132.0558 12157.6 93
133.0637 7135.5 54
134.0716 9811.7 75
136.0875 2504.2 19
138.0662 31024.4 238
139.0743 7730.9 59
141.07 3873.8 29
145.0643 3986.3 30
146.0713 8229.8 63
147.0793 2547.6 19
148.0871 6606.3 50
150.0665 8171.6 62
150.1027 2845 21
152.0819 4978.4 38
158.0711 21095.2 162
160.0506 3959.3 30
160.087 4988.3 38
166.0977 4742.2 36
170.0709 13654.2 105
172.0873 6975.2 53
182.0718 13411 103
183.0794 5907.6 45
184.0873 6535.8 50
186.0665 4859.8 37
196.0873 33239.6 255
197.0945 2758.4 21
198.0668 2523.2 19
199.0758 3011.3 23
200.082 9169.3 70
210.0666 6139.9 47
210.1029 7354 56
212.0819 4287.5 32
238.1334 3102.8 23
//
