ACCESSION: MSBNK-Eawag_Additional_Specs-ET130406
RECORD_TITLE: OCP_225.0789_16.6; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-014i-1900000000-e6f3cfdcaad192e5ade0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0544 C5H7+ 1 67.0542 1.99
  70.0651 C4H8N+ 1 70.0651 -0.65
  79.0544 C6H7+ 1 79.0542 2.7
  91.0542 C7H7+ 1 91.0542 -0.84
  98.0603 C5H8NO+ 2 98.06 2.75
  117.0573 C8H7N+ 1 117.0573 -0.18
  118.0652 C8H8N+ 1 118.0651 0.38
  119.0729 C8H9N+ 1 119.073 -0.68
  140.0262 C7H7ClN+ 2 140.0262 0.55
  154.0419 C8H9ClN+ 2 154.0418 0.69
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  67.0544 2530.6 39
  70.0651 1924.7 29
  79.0544 1792.8 27
  91.0542 15954.6 247
  98.0603 1592.7 24
  117.0573 5139.3 79
  118.0652 64470.4 999
  119.0729 31481.4 487
  140.0262 5138.8 79
  154.0419 24669.1 382
//