ACCESSION: MSBNK-Eawag_Additional_Specs-ET130405
RECORD_TITLE: OCP_225.0789_16.6; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0gb9-1900000000-70ae9fa92dee4b905d01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 0.2
70.0651 C4H8N+ 1 70.0651 -0.51
79.0541 C6H7+ 1 79.0542 -2.23
81.07 C6H9+ 1 81.0699 1.03
91.0541 C7H7+ 1 91.0542 -0.95
98.0599 C5H8NO+ 1 98.06 -1.63
105.0701 C8H9+ 1 105.0699 1.74
117.0572 C8H7N+ 1 117.0573 -0.6
118.0651 C8H8N+ 1 118.0651 0.12
119.0731 C8H9N+ 1 119.073 1.51
140.026 C7H7ClN+ 2 140.0262 -0.88
154.0419 C8H9ClN+ 2 154.0418 0.3
197.084 C10H14ClN2+ 1 197.084 0.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
67.0542 1495 21
70.0651 2502.3 36
79.0541 2097.6 30
81.07 4855.6 71
91.0541 9632 141
98.0599 3027 44
105.0701 2881.3 42
117.0572 2420.6 35
118.0651 43125 631
119.0731 45541.3 666
140.026 2702.4 39
154.0419 68221.8 999
197.084 5448.9 79
//
