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MassBank Record: ET120706

NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: ET120706
RECORD_TITLE: NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 90; 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 1207

CH$NAME: NVE_274.1802_16.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H23NO2
CH$EXACT_MASS: 273.1729
CH$SMILES: COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1
CH$IUPAC: InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19)
CH$LINK: INCHIKEY KBTRXOVQHFGXMN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90891601
CH$LINK: PUBCHEM CID:133052761

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 16.2 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 274.1802
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$SPLASH: splash10-05fu-9500000000-6ba684649f26b7b404f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  55.0542 C4H7+ 1 55.0542 -0.67
  56.0496 C3H6N+ 1 56.0495 1.86
  57.0698 C4H9+ 1 57.0699 -1.17
  60.0444 C2H6NO+ 1 60.0444 0.33
  60.0808 C3H10N+ 1 60.0808 0.9
  61.0396 CH5N2O+ 1 61.0396 -0.64
  67.0542 C5H7+ 1 67.0542 -0.84
  70.0651 C4H8N+ 1 70.0651 -0.65
  79.0544 C6H7+ 1 79.0542 1.69
  81.0699 C6H9+ 1 81.0699 -0.21
  88.0757 C4H10NO+ 1 88.0757 0.34
  91.0542 C7H7+ 1 91.0542 0.04
  93.07 C7H9+ 1 93.0699 0.89
  95.0493 C6H7O+ 1 95.0491 1.99
  95.0853 C7H11+ 1 95.0855 -2.38
  105.0448 C6H5N2+ 1 105.0447 0.81
  105.07 C8H9+ 1 105.0699 1.08
  109.065 C7H9O+ 1 109.0648 1.82
  115.0542 C9H7+ 1 115.0542 0.03
  117.0699 C9H9+ 1 117.0699 0.2
  118.0649 C8H8N+ 1 118.0651 -1.49
  121.0648 C8H9O+ 1 121.0648 0.24
  129.0699 C10H9+ 1 129.0699 0.34
  133.0649 C9H9O+ 1 133.0648 0.89
  135.0807 C9H11O+ 1 135.0804 1.99
  141.07 C11H9+ 1 141.0699 0.87
  144.0566 C10H8O+ 1 144.057 -2.47
  147.0804 C10H11O+ 1 147.0804 -0.28
  158.0728 C11H10O+ 1 158.0726 1.35
  159.0809 C11H11O+ 1 159.0804 2.88
  173.096 C12H13O+ 1 173.0961 -0.36
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0385 1156.5 62
  55.0542 3889.1 209
  56.0496 1536.1 82
  57.0698 4258.8 228
  60.0444 1422.9 76
  60.0808 11044 593
  61.0396 1400.4 75
  67.0542 3408.9 183
  70.0651 4446.7 239
  79.0544 8906.1 478
  81.0699 8200.9 440
  88.0757 1049.1 56
  91.0542 17388.9 934
  93.07 822.6 44
  95.0493 3147.3 169
  95.0853 805 43
  105.0448 1687.2 90
  105.07 3975.4 213
  109.065 869.5 46
  115.0542 1986.4 106
  117.0699 1761.1 94
  118.0649 1221.6 65
  121.0648 18583.9 999
  129.0699 1024.8 55
  133.0649 3369.2 181
  135.0807 1038.7 55
  141.07 1763.3 94
  144.0566 1635.2 87
  147.0804 1501 80
  158.0728 1963.2 105
  159.0809 1113.1 59
  173.096 903.9 48
//

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