ACCESSION: MSBNK-Eawag_Additional_Specs-ET120604
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-05g3-5900000000-b9fcfbd2fbd4a1c2e298
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.44
  55.018 C3H3O+ 1 55.0178 2.71
  55.0542 C4H7+ 1 55.0542 -0.12
  57.0335 C3H5O+ 1 57.0335 1.03
  57.0699 C4H9+ 1 57.0699 -0.47
  59.0492 C3H7O+ 1 59.0491 1.5
  67.0542 C5H7+ 1 67.0542 0.05
  69.0699 C5H9+ 1 69.0699 -0.39
  71.0858 C5H11+ 1 71.0855 3.7
  79.0541 C6H7+ 1 79.0542 -1.1
  81.0698 C6H9+ 1 81.0699 -0.45
  83.0495 C5H7O+ 1 83.0491 4.32
  83.0855 C6H11+ 1 83.0855 -0.08
  91.0543 C7H7+ 1 91.0542 1.24
  93.0699 C7H9+ 1 93.0699 0.57
  94.0415 C6H6O+ 1 94.0413 1.95
  95.0491 C6H7O+ 1 95.0491 -0.01
  95.0857 C7H11+ 1 95.0855 1.51
  97.065 C6H9O+ 1 97.0648 1.84
  98.0962 C6H12N+ 1 98.0964 -2.2
  101.0598 C5H9O2+ 1 101.0597 1.03
  103.0543 C8H7+ 1 103.0542 0.32
  105.0337 C7H5O+ 1 105.0335 1.99
  105.0699 C8H9+ 1 105.0699 0.13
  107.0857 C8H11+ 1 107.0855 1.34
  109.0647 C7H9O+ 1 109.0648 -1.3
  117.0698 C9H9+ 1 117.0699 -0.91
  119.0858 C9H11+ 1 119.0855 2.29
  121.0647 C8H9O+ 1 121.0648 -1
  121.1012 C9H13+ 1 121.1012 0.11
  131.0856 C10H11+ 1 131.0855 0.71
  133.0646 C9H9O+ 1 133.0648 -1.51
  135.0806 C9H11O+ 1 135.0804 1.17
  137.0598 C8H9O2+ 1 137.0597 0.61
  139.0755 C8H11O2+ 1 139.0754 1.18
  145.1013 C11H13+ 1 145.1012 0.57
  159.0802 C11H11O+ 1 159.0804 -1.58
  159.1169 C12H15+ 1 159.1168 0.65
  165.0548 C9H9O3+ 1 165.0546 0.91
  173.0962 C12H13O+ 1 173.0961 0.8
  173.1333 C13H17+ 1 173.1325 4.75
  201.1269 C14H17O+ 1 201.1274 -2.29
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0386 789.9 31
  55.018 1823.8 72
  55.0542 4268.5 169
  57.0335 909.8 36
  57.0699 1755.8 69
  59.0492 6194.8 245
  67.0542 4458.3 176
  69.0699 3122.5 123
  71.0858 892.8 35
  79.0541 4106.8 162
  81.0698 7683.8 304
  83.0495 1306.7 51
  83.0855 887.9 35
  91.0543 7321 290
  93.0699 11658.6 462
  94.0415 1544.6 61
  95.0491 2959.7 117
  95.0857 4301.6 170
  97.065 1541.9 61
  98.0962 920.9 36
  101.0598 1108.2 43
  103.0543 1755.3 69
  105.0337 826.3 32
  105.0699 3796.2 150
  107.0857 1532.1 60
  109.0647 15242.8 604
  117.0698 916.2 36
  119.0858 3469.4 137
  121.0647 25198.5 999
  121.1012 1516.4 60
  131.0856 4192.2 166
  133.0646 1347.6 53
  135.0806 4230.5 167
  137.0598 23293.8 923
  139.0755 1636 64
  145.1013 3175.9 125
  159.0802 7562.5 299
  159.1169 1383.2 54
  165.0548 7365.3 291
  173.0962 5818.9 230
  173.1333 1040 41
  201.1269 5818.1 230
//