ACCESSION: MSBNK-Eawag_Additional_Specs-ET130306
RECORD_TITLE: OCP_295.0845_17.0; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0gi0-5900000000-f2f51fc56206cc8a29ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.38
71.0128 C3H3O2+ 1 71.0128 0.34
78.0337 C5H4N+ 1 78.0338 -1.1
80.0492 C5H6N+ 1 80.0495 -3.94
91.0542 C7H7+ 1 91.0542 -0.51
92.0621 C7H8+ 1 92.0621 0.52
94.065 C6H8N+ 1 94.0651 -0.91
96.0444 C5H6NO+ 2 96.0444 0.62
99.0076 C4H3O3+ 1 99.0077 -0.81
104.0495 C7H6N+ 1 104.0495 -0.15
117.0572 C8H7N+ 1 117.0573 -0.69
118.0652 C8H8N+ 1 118.0651 0.38
119.073 C8H9N+ 1 119.073 0.33
122.06 C7H8NO+ 2 122.06 -0.08
132.0679 C8H8N2+ 1 132.0682 -2.04
138.0103 C10H2O+ 2 138.01 1.69
140.0259 C10H4O+ 2 140.0257 1.6
154.0418 C8H9ClN+ 2 154.0418 0.11
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
53.0024 48924.8 620
71.0128 17384.6 220
78.0337 3151.2 39
80.0492 2011.6 25
91.0542 18963.5 240
92.0621 2669.3 33
94.065 8457.5 107
96.0444 24665 312
99.0076 22306 283
104.0495 6035.9 76
117.0572 6101 77
118.0652 78730.1 999
119.073 37736.9 478
122.06 65129.2 826
132.0679 1982.1 25
138.0103 3388.6 42
140.0259 1760 22
154.0418 49896 633
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