ACCESSION: MSBNK-Eawag_Additional_Specs-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: Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811–8. DOI:10.1021/es4044374
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
CH$LINK: PUBCHEM CID:15730
SP$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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-000i-1910000000-dab45ebd41c3809c955f
PK$ANNOTATION: m/z int. subformula/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
//