ACCESSION: MSBNK-Eawag_Additional_Specs-ET130305
RECORD_TITLE: OCP_295.0845_17.0; 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 1303
CH$NAME: OCP_295.0845_17.0
CH$NAME: N-fumaryl-o-Chloropiperarzine
CH$NAME: (E)-4-[4-(2-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C14H15ClN2O3
CH$EXACT_MASS: 294.0771
CH$SMILES: OC(=O)\C=C\C(=O)N1CCN(CC1)c1ccccc1Cl
CH$IUPAC: InChI=1S/C14H15ClN2O3/c15-11-3-1-2-4-12(11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
CH$LINK: PUBCHEM
CID:17279890
CH$LINK: INCHIKEY
AXXAWJZEEQXNHQ-AATRIKPKSA-N
CH$LINK: CHEMSPIDER
23371805
CH$LINK: COMPTOX
DTXSID70891568
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 17.0 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 295.0844
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$SPLASH: splash10-0v4j-4900000000-c8cdaec3023e6c51ae29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.56
56.0494 C3H6N+ 1 56.0495 -1.35
70.0648 C4H8N+ 1 70.0651 -4.08
71.0128 C3H3O2+ 1 71.0128 0.48
80.0495 C5H6N+ 1 80.0495 0.43
91.0542 C7H7+ 1 91.0542 -0.84
92.062 C7H8+ 1 92.0621 -0.34
94.065 C6H8N+ 1 94.0651 -1.65
96.0444 C5H6NO+ 2 96.0444 0.52
99.0077 C4H3O3+ 2 99.0077 0.4
104.0493 C7H6N+ 1 104.0495 -1.3
117.0569 C8H7N+ 1 117.0573 -3.08
118.0652 C8H8N+ 1 118.0651 0.63
119.073 C8H9N+ 1 119.073 0.83
122.06 C7H8NO+ 2 122.06 -0.25
132.068 C8H8N2+ 1 132.0682 -1.21
138.0101 C10H2O+ 2 138.01 0.54
150.0547 C8H8NO2+ 1 150.055 -1.83
154.0419 C8H9ClN+ 2 154.0418 0.3
161.1071 C10H13N2+ 1 161.1073 -1.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
53.0024 51918.8 436
56.0494 2402.7 20
70.0648 2715.5 22
71.0128 15684.2 131
80.0495 2370.3 19
91.0542 14258.3 119
92.062 1938.5 16
94.065 9075.4 76
96.0444 23990.7 201
99.0077 54183.7 455
104.0493 3044.1 25
117.0569 2022.2 17
118.0652 53708.6 451
119.073 52396.5 440
122.06 118809.9 999
132.068 3119.8 26
138.0101 5541.8 46
150.0547 6966.1 58
154.0419 85553.4 719
161.1071 2613.5 21
//
