ACCESSION: MSBNK-Eawag_Additional_Specs-ET130403
RECORD_TITLE: OCP_225.0789_16.6; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1304

CH$NAME: OCP_225.0789_16.6
CH$NAME: N-formyl-o-Chloropiperarzine
CH$NAME: 4-(3-chlorophenyl)piperazine-1-carbaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₁H₁₃ClN₂O
CH$EXACT_MASS: 224.0716
CH$SMILES: Clc1cccc(c1)N1CCN(CC1)C=O
CH$IUPAC: InChI=1S/C11H13ClN2O/c12-10-2-1-3-11(8-10)14-6-4-13(9-15)5-7-14/h1-3,8-9H,4-7H2
CH$LINK: CAS 20011-14-7
CH$LINK: PUBCHEM CID:11264593
CH$LINK: INCHIKEY IGIBHEMNRYAZQH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9439605
CH$LINK: COMPTOX DTXSID30891569

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 16.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 60.0809
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0789
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$SPLASH: splash10-0f6t-0900000000-9f7150c8369a58e5fb8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 1 70.0651 1.2
  98.0601 C5H8NO+ 2 98.06 0.81
  118.0651 C8H8N+ 1 118.0651 -0.22
  119.0731 C8H9N+ 1 119.073 1.51
  123.0807 C8H11O+ 2 123.0804 2.34
  133.101 C10H13+ 1 133.1012 -1.25
  154.0418 C8H9ClN+ 2 154.0418 0.24
  195.0691 C10H12ClN2+ 1 195.0684 3.68
  197.084 C10H14ClN2+ 1 197.084 0.14
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0652 4820.4 40
  98.0601 10827.1 91
  118.0651 2839.1 24
  119.0731 10097.7 85
  123.0807 1817.2 15
  133.101 2197.6 18
  154.0418 81224 688
  195.0691 2199.1 18
  197.084 117901.1 999
//