ACCESSION: MSBNK-Eawag_Additional_Specs-ET404601
RECORD_TITLE: ALI_n_241.1556_15.2; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4046

CH$NAME: ALI_n_241.1556_15.2
CH$NAME: Aliskiren -C18H31NO3
CH$NAME: didehydrogenated N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropylbutanamide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₂H₂₂N₂O₃
CH$EXACT_MASS: 242.1630
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.209 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1558
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 478326.375
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 2.99.2

PK$SPLASH: splash10-00dm-6920000000-b3b54b3c141a2993124b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.3
  68.0361 H6NO3- NA 68.0353 11.11
  84.0455 C4H6NO- 1 84.0455 0.23
  86.0612 C4H8NO- 1 86.0611 0.7
  94.0663 C6H8N- 1 94.0662 0.82
  97.0659 C6H9O- 1 97.0659 -0.37
  99.0815 C6H11O- 1 99.0815 0
  114.0923 C6H12NO- 1 114.0924 -1.36
  115.0877 C5H11N2O- 1 115.0877 0.07
  124.0768 C7H10NO- 1 124.0768 0.3
  125.0607 C7H9O2- 1 125.0608 -0.49
  140.0718 C7H10NO2- 1 140.0717 0.42
  168.1391 C10H18NO- 1 168.1394 -1.48
  178.0746 C9H10N2O2- 1 178.0748 -0.96
  180.0907 C9H12N2O2- 1 180.0904 1.37
  195.1501 C11H19N2O- 1 195.1503 -0.74
  196.1346 C11H18NO2- 1 196.1343 1.72
  221.1295 C12H17N2O2- 1 221.1296 -0.15
  223.1454 C12H19N2O2- 1 223.1452 0.76
  241.1554 C12H21N2O3- 1 241.1558 -1.45
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0346 31490 847
  68.0361 7798.9 209
  84.0455 7258.3 195
  86.0612 36069.5 970
  94.0663 4911.4 132
  97.0659 7473.5 201
  99.0815 5587.8 150
  114.0923 2388.3 64
  115.0877 17275.3 464
  124.0768 35535 955
  125.0607 6985.4 187
  140.0718 37133.6 999
  168.1391 2966.3 79
  178.0746 6139.6 165
  180.0907 2425.6 65
  195.1501 31799.7 855
  196.1346 2627.1 70
  221.1295 7659 206
  223.1454 29874 803
  241.1554 3321.8 89
//