ACCESSION: MSBNK-Eawag_Additional_Specs-ET130404
RECORD_TITLE: OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0udi-0900000000-d1586de8884952dbccc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.51
79.0541 C6H7+ 1 79.0542 -1.85
81.0697 C6H9+ 1 81.0699 -2.43
91.054 C7H7+ 1 91.0542 -2.16
98.0599 C5H8NO+ 1 98.06 -1.23
105.0702 C8H9+ 1 105.0699 2.98
118.0652 C8H8N+ 1 118.0651 0.29
119.073 C8H9N+ 1 119.073 0.67
133.1013 C10H13+ 1 133.1012 0.93
154.0419 C8H9ClN+ 2 154.0418 0.43
195.0682 C10H12ClN2+ 1 195.0684 -0.83
197.084 C10H14ClN2+ 1 197.084 0.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
70.0651 7177.1 69
79.0541 1249 12
81.0697 1421.7 13
91.054 1624 15
98.0599 6879.5 66
105.0702 1476.8 14
118.0652 14461.9 139
119.073 33131.6 318
133.1013 1620.8 15
154.0419 103840.1 999
195.0682 2521.7 24
197.084 31432.9 302
//
