ACCESSION: MSBNK-LCSB-LU043401
RECORD_TITLE: Octabenzone; LC-ESI-QFT; MS2; CE: 15; 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 9937
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9936
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 14892772.5625
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$SPLASH: splash10-00or-0968000000-3fde5cf801e179bb9d1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0663 C6H10O2+ 1 114.0675 -11.06
  140.0816 C8H12O2+ 1 140.0832 -11.34
  150.102 C10H14O+ 1 150.1039 -12.51
  154.0969 C9H14O2+ 1 154.0988 -12.45
  160.0871 C11H12O+ 1 160.0883 -7.08
  162.1023 C11H14O+ 1 162.1039 -10.25
  164.0817 C10H12O2+ 1 164.0832 -9.2
  166.0975 C10H14O2+ 1 166.0988 -7.86
  167.1053 C10H15O2+ 1 167.1067 -7.98
  178.0972 C11H14O2+ 1 178.0988 -8.94
  178.1336 C12H18O+ 1 178.1352 -8.9
  180.113 C11H16O2+ 1 180.1145 -8.38
  180.1495 C12H20O+ 1 180.1509 -7.66
  186.1277 C10H18O3+ 1 186.125 14.35
  188.0815 C12H12O2+ 1 188.0832 -9.01
  192.1495 C13H20O+ 1 192.1509 -6.87
  194.1289 C12H18O2+ 1 194.1301 -6.55
  200.082 C13H12O2+ 1 200.0832 -5.68
  204.1493 C14H20O+ 1 204.1509 -7.67
  206.129 C13H18O2+ 1 206.1301 -5.51
  208.1445 C13H20O2+ 1 208.1458 -6.06
  212.082 C14H12O2+ 1 212.0832 -5.79
  212.1179 C15H16O+ 1 212.1196 -7.7
  214.1337 C15H18O+ 1 214.1352 -6.86
  226.134 C16H18O+ 1 226.1352 -5.55
  228.1493 C16H20O+ 1 228.1509 -6.66
  240.1494 C17H20O+ 1 240.1509 -6.12
  254.1289 C17H18O2+ 1 254.1301 -4.86
  254.1653 C18H22O+ 1 254.1665 -4.78
  256.1451 C17H20O2+ 1 256.1458 -2.76
  256.1808 C18H24O+ 1 256.1822 -5.29
  268.1808 C19H24O+ 1 268.1822 -5.06
  282.16 C19H22O2+ 1 282.1614 -4.98
  327.193 C21H27O3+ 1 327.1955 -7.54
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  114.0663 11113 30
  140.0816 3346.6 9
  150.102 6512.6 17
  154.0969 6419 17
  160.0871 10377 28
  162.1023 5542.1 15
  164.0817 5431.9 14
  166.0975 127067.7 345
  167.1053 44891.7 121
  178.0972 6358.7 17
  178.1336 9282.8 25
  180.113 14000.6 38
  180.1495 11159.8 30
  186.1277 77406.4 210
  188.0815 3365.2 9
  192.1495 39261 106
  194.1289 11878.5 32
  200.082 11220.5 30
  204.1493 5473.7 14
  206.129 13362.5 36
  208.1445 45804.6 124
  212.082 10904.3 29
  212.1179 2302 6
  214.1337 15373.1 41
  226.134 2540.8 6
  228.1493 8238.8 22
  240.1494 6554.6 17
  254.1289 30578.2 83
  254.1653 4641.2 12
  256.1451 7389.4 20
  256.1808 33004.2 89
  268.1808 38917.1 105
  282.16 29121.8 79
  327.193 367856.6 999
//