ACCESSION: MSBNK-Eawag_Additional_Specs-ET180204
RECORD_TITLE: SPI_314.2691_15.4; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 1802

CH$NAME: SPI_314.2691_15.4
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₈H₃₅NO₃
CH$EXACT_MASS: 313.2617
CH$SMILES: N/A
CH$IUPAC: N/A

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 15.2 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 314.269
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$SPLASH: splash10-0f80-9800000000-01a74b9cc63bb2df900f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.36
  56.0494 C3H6N+ 1 56.0495 -0.99
  57.0698 C4H9+ 1 57.0699 -2.05
  58.0652 C3H8N+ 1 58.0651 0.76
  60.0444 C2H6NO+ 1 60.0444 0.66
  67.0543 C5H7+ 1 67.0542 0.65
  69.0701 C5H9+ 1 69.0699 3.09
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0808 C4H10N+ 1 72.0808 0.06
  74.0601 C3H8NO+ 1 74.06 1.21
  81.0698 C6H9+ 1 81.0699 -0.58
  84.0807 C5H10N+ 1 84.0808 -0.54
  86.0598 C4H8NO+ 1 86.06 -2.56
  86.0963 C5H12N+ 1 86.0964 -1.23
  88.0757 C4H10NO+ 1 88.0757 0.34
  95.0855 C7H11+ 1 95.0855 -0.18
  98.0962 C6H12N+ 1 98.0964 -2.3
  100.1121 C6H14N+ 1 100.1121 0.14
  102.0914 C5H12NO+ 1 102.0913 0.09
  114.0913 C6H12NO+ 1 114.0913 -0.18
  118.0859 C5H12NO2+ 1 118.0863 -3.09
  126.1278 C8H16N+ 1 126.1277 0.27
  130.1227 C7H16NO+ 1 130.1226 0.46
  142.1231 C8H16NO+ 1 142.1226 3.02
  144.1384 C8H18NO+ 1 144.1383 0.62
  160.1333 C8H18NO2+ 1 160.1332 0.65
  162.1485 C8H20NO2+ 1 162.1489 -2.31
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0022 1664.1 4
  56.0494 1709.6 4
  57.0698 5908 15
  58.0652 33245.6 87
  60.0444 79152.8 207
  67.0543 1533.3 4
  69.0701 1534.1 4
  70.0651 53979.1 141
  72.0808 45378.7 119
  74.0601 9103.9 23
  81.0698 2063.3 5
  84.0807 5585.1 14
  86.0598 1226.8 3
  86.0963 8208.4 21
  88.0757 380385.6 999
  95.0855 2312 6
  98.0962 1249.9 3
  100.1121 214524.3 563
  102.0914 39567.3 103
  114.0913 24984.5 65
  118.0859 1988.9 5
  126.1278 1981.1 5
  130.1227 240210 630
  142.1231 1708 4
  144.1384 12368.8 32
  160.1333 33306.9 87
  162.1485 896.8 2
//