ACCESSION: MSBNK-Eawag_Additional_Specs-ET120603
RECORD_TITLE: NVE_247.1330_17.3; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00y0-3910000000-04c9f6a72ed7926d84bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.42
  57.0699 C4H9+ 1 57.0699 0.76
  59.0492 C3H7O+ 1 59.0491 1.5
  67.0541 C5H7+ 1 67.0542 -1.74
  69.0698 C5H9+ 1 69.0699 -0.82
  71.0492 C4H7O+ 1 71.0491 1.11
  79.0541 C6H7+ 1 79.0542 -1.73
  81.07 C6H9+ 1 81.0699 1.03
  83.0492 C5H7O+ 1 83.0491 0.47
  83.0854 C6H11+ 1 83.0855 -1.77
  91.0544 C7H7+ 1 91.0542 1.57
  93.07 C7H9+ 1 93.0699 1.32
  95.0495 C6H7O+ 1 95.0491 3.98
  95.0855 C7H11+ 1 95.0855 -0.49
  97.0647 C6H9O+ 1 97.0648 -0.53
  98.0963 C6H12N+ 1 98.0964 -1.49
  99.0806 C6H11O+ 1 99.0804 1.7
  101.0598 C5H9O2+ 1 101.0597 0.83
  105.07 C8H9+ 1 105.0699 0.7
  107.0855 C8H11+ 1 107.0855 0.03
  109.0649 C7H9O+ 1 109.0648 1.09
  115.0757 C6H11O2+ 1 115.0754 3.42
  119.0853 C9H11+ 1 119.0855 -1.65
  121.0648 C8H9O+ 1 121.0648 -0.26
  121.1011 C9H13+ 1 121.1012 -0.47
  131.0859 C10H11+ 1 131.0855 2.77
  133.1011 C10H13+ 1 133.1012 -0.65
  135.0803 C9H11O+ 1 135.0804 -0.75
  135.1165 C10H15+ 1 135.1168 -2.05
  137.0598 C8H9O2+ 1 137.0597 0.69
  139.0754 C8H11O2+ 1 139.0754 0.24
  145.1011 C11H13+ 1 145.1012 -0.39
  147.0807 C10H11O+ 1 147.0804 1.83
  147.1168 C11H15+ 1 147.1168 0.09
  159.0805 C11H11O+ 1 159.0804 0.31
  159.1171 C12H15+ 1 159.1168 1.4
  165.0547 C9H9O3+ 1 165.0546 0.66
  173.0955 C12H13O+ 1 173.0961 -3.3
  173.1322 C13H17+ 1 173.1325 -1.31
  187.1479 C14H19+ 1 187.1481 -1.11
  201.1276 C14H17O+ 1 201.1274 1.04
  229.1232 C15H17O2+ 1 229.1223 3.86
  247.1325 C15H19O3+ 1 247.1329 -1.66
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.0543 1631 52
  57.0699 3803.3 123
  59.0492 6621.6 215
  67.0541 1763.8 57
  69.0698 3799.5 123
  71.0492 864.3 28
  79.0541 1531.7 49
  81.07 5046.4 163
  83.0492 1214.8 39
  83.0854 1962.5 63
  91.0544 1377.1 44
  93.07 8921.9 289
  95.0495 1018.8 33
  95.0855 3565.4 115
  97.0647 1289.5 41
  98.0963 923.8 30
  99.0806 1727.6 56
  101.0598 1377.3 44
  105.07 1506.1 48
  107.0855 1595 51
  109.0649 4769.7 154
  115.0757 832.7 27
  119.0853 1432.8 46
  121.0648 30759.6 999
  121.1011 1857.4 60
  131.0859 1771 57
  133.1011 1707 55
  135.0803 1569.2 50
  135.1165 1237.6 40
  137.0598 17928.4 582
  139.0754 8627.1 280
  145.1011 3500.9 113
  147.0807 994 32
  147.1168 1384.5 44
  159.0805 8493.5 275
  159.1171 3546.9 115
  165.0547 28144.5 914
  173.0955 5965.7 193
  173.1322 1712.7 55
  187.1479 3788.8 123
  201.1276 17968.2 583
  229.1232 1089 35
  247.1325 1170.6 38
//