MassBank Record: ET130001



 OCP_197.0840_11.1; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET130001
RECORD_TITLE: OCP_197.0840_11.1; LC-ESI-QFT; MS2; CE: 15-90; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1300

CH$NAME: OCP_197.0840_11.1 CH$NAME: o-Chlorophenylpiperarzine CH$NAME: 1-(3-chlorophenyl)piperazine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C10H13ClN2 CH$EXACT_MASS: 196.0767 CH$SMILES: Clc1cccc(c1)N1CCNCC1 CH$IUPAC: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2 CH$LINK: CAS 371-40-4 CH$LINK: CHEBI 10588 CH$LINK: KEGG C11738 CH$LINK: PUBCHEM CID:1355 CH$LINK: INCHIKEY VHFVKMTVMIZMIK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1314
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 11.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 197.0837 MS$FOCUSED_ION: PRECURSOR_M/Z 197.084 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$SPLASH: splash10-0gb9-0900000000-04b37011a6b6e19ca424 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0654 C3H8N+ 1 58.0651 4.21 65.0386 C5H5+ 1 65.0386 -0.41 68.0497 C4H6N+ 1 68.0495 3.15 70.0652 C4H8N+ 1 70.0651 0.78 75.0228 C6H3+ 1 75.0229 -1.15 77.0383 C6H5+ 1 77.0386 -3.85 91.054 C7H7+ 1 91.0542 -2.16 92.0492 C6H6N+ 1 92.0495 -3.43 92.0618 C7H8+ 1 92.0621 -2.41 93.0571 C6H7N+ 1 93.0573 -1.62 95.049 C6H7O+ 1 95.0491 -1.91 98.9994 C5H4Cl+ 1 98.9996 -1.96 104.0493 C7H6N+ 1 104.0495 -1.78 105.0446 C6H5N2+ 1 105.0447 -1.47 105.0569 C7H7N+ 1 105.0573 -3.53 106.0649 C7H8N+ 1 106.0651 -1.66 112.0074 C6H5Cl+ 1 112.0074 -0.26 117.0571 C8H7N+ 1 117.0573 -1.29 118.0649 C8H8N+ 1 118.0651 -2.08 119.0726 C8H9N+ 1 119.073 -2.78 120.0805 C8H10N+ 1 120.0808 -2.55 126.0101 C6H5ClN+ 1 126.0105 -3.36 127.0181 C6H6ClN+ 1 127.0183 -1.64 129.0096 C6H6ClO+ 1 129.0102 -4.56 130.065 C9H8N+ 1 130.0651 -0.89 132.068 C8H8N2+ 1 132.0682 -1.74 137.0151 C8H6Cl+ 1 137.0153 -1.27 138.0103 C7H5ClN+ 1 138.0105 -1.76 139.0057 C6H4ClN2+ 1 139.0058 -0.52 140.0258 C7H7ClN+ 1 140.0262 -2.24 144.081 C10H10N+ 1 144.0808 1.7 152.0262 C8H7ClN+ 1 152.0262 0.5 154.0415 C8H9ClN+ 1 154.0418 -1.71 162.1149 C10H14N2+ 1 162.1151 -1.48 166.0414 C9H9ClN+ 1 166.0418 -2.25 168.0568 C9H11ClN+ 1 168.0575 -3.65 195.068 C10H12ClN2+ 1 195.0684 -1.7 197.0836 C10H14ClN2+ 1 197.084 -1.84 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 58.0654 96507.4 9 65.0386 52080.1 5 68.0497 29148.8 2 70.0652 671905.8 64 75.0228 14593.5 1 77.0383 62969.3 6 91.054 994574.2 95 92.0492 14937.9 1 92.0618 287791 27 93.0571 49795.1 4 95.049 272063.1 26 98.9994 58141.9 5 104.0493 160722.4 15 105.0446 72515 6 105.0569 12486.7 1 106.0649 11068.6 1 112.0074 48082.4 4 117.0571 427908.8 41 118.0649 7247489 697 119.0726 8172079.5 786 120.0805 301327.6 28 126.0101 205239.2 19 127.0181 218931.9 21 129.0096 14661.1 1 130.065 14772 1 132.068 14210.2 1 137.0151 30379.3 2 138.0103 236329.3 22 139.0057 34277.8 3 140.0258 888937.2 85 144.081 10727.5 1 152.0262 51867.7 4 154.0415 10382484 999 162.1149 15151.9 1 166.0414 179477.4 17 168.0568 14242.3 1 195.068 175472.6 16 197.0836 366869.7 35 //