ACCESSION: MSBNK-Eawag_Additional_Specs-ET180606
RECORD_TITLE: SPI_328.2485_15.0; 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 1806

CH$NAME: SPI_328.2485_15.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₈H₃₃NO₄
CH$EXACT_MASS: 327.2410
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 14.7 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 328.2482
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$SPLASH: splash10-000i-9200000000-5e48cdfd84ec48a7a0cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.52
  55.0543 C4H7+ 1 55.0542 1.15
  56.0494 C3H6N+ 1 56.0495 -0.81
  57.0698 C4H9+ 1 57.0699 -0.99
  58.0652 C3H8N+ 1 58.0651 0.42
  67.0543 C5H7+ 1 67.0542 1.09
  70.0652 C4H8N+ 1 70.0651 0.92
  72.0808 C4H10N+ 1 72.0808 1.03
  73.0284 C3H5O2+ 1 73.0284 0.06
  81.0698 C6H9+ 1 81.0699 -0.7
  84.0445 C4H6NO+ 1 84.0444 1.19
  84.0807 C5H10N+ 1 84.0808 -1.26
  86.06 C4H8NO+ 1 86.06 -0.58
  86.0966 C5H12N+ 1 86.0964 2.6
  88.0757 C4H10NO+ 1 88.0757 0.11
  100.1124 C6H14N+ 1 100.1121 3.04
  114.0917 C6H12NO+ 1 114.0913 3.06
  130.0863 C6H12NO2+ 1 130.0863 0.19
  174.1127 C8H16NO3+ 1 174.1125 1.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0179 1804.6 6
  55.0543 969.9 3
  56.0494 6377 23
  57.0698 1549.7 5
  58.0652 105571.5 387
  67.0543 1376.2 5
  70.0652 1020.7 3
  72.0808 14290.2 52
  73.0284 34312.4 125
  81.0698 1038.5 3
  84.0445 9603.9 35
  84.0807 11569.7 42
  86.06 10599.3 38
  86.0966 1330.4 4
  88.0757 272235.3 999
  100.1124 1342.3 4
  114.0917 10062.2 36
  130.0863 115213.9 422
  174.1127 9607.4 35
//