MassBank Record: ETS00011



 OP (TENTATIVE); LC-ESI-ITFT; MS2; HCD75; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00011
RECORD_TITLE: OP (TENTATIVE); LC-ESI-ITFT; MS2; HCD75; [M+H]+
DATE: 2016.02.03 (Created 2014.06.26)
AUTHORS: E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: EL Schymanski, HP Singer, P Longree, M Loos, M Ruff, M Stravs, C Ripolles Vidal, J Hollender (2014) Environ. Sci. Technol. 48:1811-1818. DOI:10.1021/es4044374. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
COMMENT: TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!
COMMENT: Extracted (without noise removal) from ZWI_N: mz207_17_rt14_11_HCD75_OP
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: OP (TENTATIVE) CH$NAME: octyl phenol CH$NAME: 4-octylphenol CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C14H22O CH$EXACT_MASS: 206.1671 CH$SMILES: Oc1ccc(cc1)CCCCCCCC CH$IUPAC: InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 CH$LINK: INCHIKEY NTDQQZYCCIDJRK-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9022312 SP$SAMPLE: LOCATION GAZ:00012936 GAZ:00113609 GAZ:00020260 GAZ:00112808 GAZ:00111676 GAZ:00020435 GAZ:00113773 GAZ:00012931 GAZ:00020374 GAZ:00020378 SP$SAMPLE: COMMENT Wastewater samples collected 10 different locations in Switzerland; details in SI of article.
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 NCE
MS$FOCUSED_ION: BASE_PEAK 207.1741 MS$FOCUSED_ION: PRECURSOR_M/Z 207.1741 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-000i-1910000000-dab45ebd41c3809c955f PK$ANNOTATION: m/z int. formula/loss (charge omitted for clarity) 107.0855 5737 C8H11/-C6H12O 109.1004 4296 C8H13/-C6H10O 119.0858 5477 C9H11/-C5H12O 123.08 6161 C8H11O/-C6H12 133.101 10069 C10H13/-C4H10O 137.0958 59528 C9H13O/-C5H10 147.117 11277 C11H15/-C3H8O 149.1331 3372 C11H17/-C3H6O 151.111 9385 C10H15O/-C4H8 177.1269 7515 C12H17O/-C2H6 189.1625 10747 C14H21/-H2O 192.1524 5926 C13H20O/-CH3 207.1741 16583 C14H23O PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 62.0297 4067 68 66.0768 3263 55 69.461 3402 57 73.564 3559 60 74.1524 3152 53 74.3274 3101 52 76.4528 3146 53 80.0776 3050 51 102.0625 3454 58 107.0855 5737 96 109.1004 4296 72 119.0858 5477 92 123.08 6161 103 133.101 10069 169 137.0958 59528 999 147.117 11277 189 147.1508 3092 52 149.1331 3372 57 151.111 9385 157 166.0455 3530 59 177.1269 7515 126 189.1625 10747 180 192.1524 5926 99 207.1741 16583 278 212.8763 3865 65 //