ACCESSION: MSBNK-Eawag_Additional_Specs-ET180103
RECORD_TITLE: SPI_328.2483_12.0; 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: substance class known (Level 3)
COMMENT: INTERNAL_ID 1801

CH$NAME: SPI_328.2483_12.0
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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 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$SPLASH: splash10-0006-0900000000-9d8d83a7f1d1246baca6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -2.6
  58.0651 C3H8N+ 1 58.0651 -0.44
  59.0492 C3H7O+ 1 59.0491 0.66
  72.0807 C4H10N+ 1 72.0808 -0.5
  81.0699 C6H9+ 1 81.0699 0.41
  84.0808 C5H10N+ 1 84.0808 -0.19
  86.0963 C5H12N+ 1 86.0964 -1.58
  100.112 C6H14N+ 1 100.1121 -0.76
  102.0913 C5H12NO+ 1 102.0913 -0.49
  116.1071 C6H14NO+ 1 116.107 0.77
  123.1168 C9H15+ 1 123.1168 -0.46
  126.1277 C8H16N+ 1 126.1277 -0.6
  144.1382 C8H18NO+ 1 144.1383 -0.84
  160.1331 C8H18NO2+ 1 160.1332 -0.91
  196.1119 C14H14N+ 1 196.1121 -0.79
  328.248 C18H34NO4+ 1 328.2482 -0.62
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0493 68545.2 1
  58.0651 987532.1 20
  59.0492 48637 1
  72.0807 2090708.8 44
  81.0699 118526.4 2
  84.0808 328361.4 6
  86.0963 167460.5 3
  100.112 22297538 473
  102.0913 763422.1 16
  116.1071 105416.1 2
  123.1168 305285.6 6
  126.1277 562562 11
  144.1382 47028116 999
  160.1331 324565.2 6
  196.1119 720912.9 15
  328.248 613988.1 13
//