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MassBank Record: ET120605

NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET120605
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1206

CH$NAME: NVE_247.1330_17.3
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18O3
CH$EXACT_MASS: 246.1256
CH$SMILES: COC1=CC=C(C=C1)C(C(O)=O)C1=CCCCC1
CH$IUPAC: InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)
CH$LINK: INCHIKEY QSIOKMFRNDBUFC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30891600
CH$LINK: PUBCHEM CID:14227015

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7

PK$SPLASH: splash10-0596-7900000000-7af2d0fafa6c28ac9e70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 3.43
  55.0542 C4H7+ 1 55.0542 -0.67
  57.0699 C4H9+ 1 57.0699 0.41
  59.0492 C3H7O+ 1 59.0491 0.66
  67.0542 C5H7+ 1 67.0542 0.35
  69.0697 C5H9+ 1 69.0699 -2.27
  79.0541 C6H7+ 1 79.0542 -1.98
  81.0699 C6H9+ 1 81.0699 0.78
  91.0543 C7H7+ 1 91.0542 1.35
  93.0699 C7H9+ 1 93.0699 0.36
  94.0412 C6H6O+ 1 94.0413 -1.45
  95.0491 C6H7O+ 1 95.0491 -0.33
  95.0854 C7H11+ 1 95.0855 -1.33
  99.0807 C6H11O+ 1 99.0804 2.81
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0338 C7H5O+ 1 105.0335 3.32
  105.0449 C6H5N2+ 1 105.0447 1.29
  105.0698 C8H9+ 1 105.0699 -0.54
  107.0854 C8H11+ 1 107.0855 -1.37
  109.0649 C7H9O+ 1 109.0648 0.9
  115.0547 C9H7+ 1 115.0542 3.94
  117.07 C9H9+ 1 117.0699 0.88
  119.0858 C9H11+ 1 119.0855 1.87
  121.0648 C8H9O+ 1 121.0648 0.24
  129.0696 C10H9+ 1 129.0699 -1.83
  131.0858 C10H11+ 1 131.0855 2.01
  133.0652 C9H9O+ 1 133.0648 2.85
  133.1009 C10H13+ 1 133.1012 -2.16
  137.0597 C8H9O2+ 1 137.0597 -0.04
  143.0858 C11H11+ 1 143.0855 1.98
  144.0569 C10H8O+ 1 144.057 -0.25
  145.1012 C11H13+ 1 145.1012 -0.05
  147.0809 C10H11O+ 1 147.0804 3.05
  159.0806 C11H11O+ 1 159.0804 1
  173.0966 C12H13O+ 1 173.0961 3.05
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.018 1228.3 60
  55.0542 6964.6 343
  57.0699 4062.8 200
  59.0492 3465.6 170
  67.0542 5369.4 264
  69.0697 1354.5 66
  79.0541 7862.7 387
  81.0699 7466.6 368
  91.0543 15527.9 765
  93.0699 9560.1 471
  94.0412 7771.6 383
  95.0491 6706.5 330
  95.0854 1059.7 52
  99.0807 787.8 38
  103.0542 3614.9 178
  105.0338 982 48
  105.0449 4643.7 228
  105.0698 5294.5 260
  107.0854 1176.7 57
  109.0649 17096.5 842
  115.0547 1206.2 59
  117.07 1996.5 98
  119.0858 3794.1 187
  121.0648 20267.5 999
  129.0696 990 48
  131.0858 4463.8 220
  133.0652 1495 73
  133.1009 832.1 41
  137.0597 13073.8 644
  143.0858 1267.3 62
  144.0569 894.1 44
  145.1012 1958.9 96
  147.0809 1295.7 63
  159.0806 6686.5 329
  173.0966 1983.3 97
//

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