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MassBank Record: MSBNK-Eawag_Additional_Specs-ET020001

CLE_291.1026_12.2; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET020001
RECORD_TITLE: CLE_291.1026_12.2; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 200

CH$NAME: CLE_291.1026_12.2
CH$NAME: Clensiopenterol
CH$NAME: 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C13H20Cl2N2O
CH$EXACT_MASS: 290.0953
CH$SMILES: CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1
CH$IUPAC: InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3
CH$LINK: PUBCHEM CID:71312596
CH$LINK: INCHIKEY KWAPEXIWYNEGAV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50891586

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 12.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 291.1019
MS$FOCUSED_ION: PRECURSOR_M/Z 291.1025
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$SPLASH: splash10-0ue9-0900000000-10cf83ffcae23744bbc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0025 ClH4N+ 1 53.0027 -3.74
  71.0854 C5H11+ 1 71.0855 -1.22
  104.0492 C7H6N+ 1 104.0495 -2.65
  117.057 C8H7N+ 1 117.0573 -3
  118.0648 C8H8N+ 1 118.0651 -3.01
  127.0178 C9H3O+ 2 127.0178 -0.56
  131.06 C8H7N2+ 1 131.0604 -2.78
  132.0678 C8H8N2+ 1 132.0682 -2.87
  133.0756 C8H9N2+ 1 133.076 -3.19
  138.0099 C10H2O+ 2 138.01 -1.06
  140.0257 C10H4O+ 2 140.0257 0.1
  141.0336 C10H5O+ 2 141.0335 1.13
  145.0756 C9H9N2+ 1 145.076 -2.72
  146.0835 C9H10N2+ 1 146.0838 -2.67
  147.0916 C9H11N2+ 1 147.0917 -0.78
  151.018 C11H3O+ 2 151.0178 0.92
  152.0258 C11H4O+ 2 152.0257 1.08
  153.0336 C11H5O+ 2 153.0335 0.51
  154.0413 C11H6O+ 2 154.0413 -0.04
  166.0287 C11H4NO+ 2 166.0287 -0.12
  167.0367 C11H5NO+ 2 167.0366 0.51
  168.0444 C11H6NO+ 2 168.0444 0.06
  173.9868 C10H3ClO+ 2 173.9867 0.44
  174.9955 C7H7Cl2N+ 1 174.995 2.88
  176.0024 C10H5ClO+ 2 176.0023 0.49
  181.0528 C12H7NO+ 2 181.0522 3.23
  188.0024 C11H5ClO+ 2 188.0023 0.4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0025 503219.4 9
  71.0854 57283.5 1
  91.0539 675969.375 12
  104.0492 4192689 78
  105.0571 1933911.25 36
  106.0649 1348531.875 25
  117.057 3947552.5 73
  118.0648 4266718.5 79
  125.0148 557337.8125 10
  127.0178 548874.6 10
  131.06 7225374.5 134
  132.0678 28970670 540
  133.0756 3330819.8 62
  138.0099 277974.3 5
  140.0257 9871821 184
  141.0336 952885.4 17
  145.0756 4679174 87
  146.0835 1300568.8 24
  147.0916 68516.6 1
  151.018 3742901.2 69
  152.0258 4676786 87
  153.0336 53595512 999
  154.0413 213758.3 3
  160.9792 566769.4375 10
  166.0287 711179.2 13
  167.0367 5558805.5 103
  168.0444 10326697 192
  173.9868 2797516.8 52
  174.9955 66699.9 1
  176.0024 55277.4 1
  181.0528 120731.4 2
  188.0024 5038154.5 93
  202.0059 551562.5625 10
//

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