ACCESSION: MSBNK-Eawag_Additional_Specs-ET180806
RECORD_TITLE: SPI_314.2691_12.0; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 1808

CH$NAME: SPI_314.2691_12.0
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 11.9 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 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$SPLASH: splash10-0uk9-9800000000-a3175829572d3f604c6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.44
  57.07 C4H9+ 1 57.0699 1.63
  58.0652 C3H8N+ 1 58.0651 1.11
  67.0543 C5H7+ 1 67.0542 0.65
  70.0648 C4H8N+ 1 70.0651 -4.08
  72.0808 C4H10N+ 1 72.0808 0.61
  81.0699 C6H9+ 1 81.0699 -0.33
  83.0492 C5H7O+ 1 83.0491 0.95
  84.0809 C5H10N+ 1 84.0808 1
  86.0962 C5H12N+ 1 86.0964 -2.39
  98.0969 C6H12N+ 1 98.0964 4.73
  100.1121 C6H14N+ 1 100.1121 0.74
  102.0913 C5H12NO+ 1 102.0913 -0.69
  126.1277 C8H16N+ 1 126.1277 -0.13
  144.1384 C8H18NO+ 1 144.1383 0.83
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 7975 28
  57.07 4027.6 14
  58.0652 125980.9 448
  67.0543 4430.1 15
  70.0648 1068 3
  72.0808 165862.4 589
  81.0699 1414.2 5
  83.0492 1252.7 4
  84.0809 12150.3 43
  86.0962 3611.7 12
  98.0969 1113.7 3
  100.1121 280873.1 999
  102.0913 10795.6 38
  126.1277 3195.4 11
  144.1384 23033.6 81
//