MassBank Record: ET130002



 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: ET130002
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$SPLASH: splash10-014i-1900000000-5ea27eb4735ba042f7d9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0653 C3H8N+ 1 58.0651 3.52 65.0387 C5H5+ 1 65.0386 1.74 68.0497 C4H6N+ 1 68.0495 3.3 70.0652 C4H8N+ 1 70.0651 0.49 75.0229 C6H3+ 1 75.0229 -0.22 77.0385 C6H5+ 1 77.0386 -0.73 90.0336 C6H4N+ 1 90.0338 -2.73 91.054 C7H7+ 1 91.0542 -2.05 92.0493 C6H6N+ 1 92.0495 -1.8 92.0618 C7H8+ 1 92.0621 -2.52 93.057 C6H7N+ 1 93.0573 -2.8 95.049 C6H7O+ 1 95.0491 -2.01 98.9994 C5H4Cl+ 1 98.9996 -1.96 104.0493 C7H6N+ 1 104.0495 -1.78 105.0446 C6H5N2+ 1 105.0447 -1.38 105.0568 C7H7N+ 1 105.0573 -4.86 106.0648 C7H8N+ 1 106.0651 -2.88 112.0073 C6H5Cl+ 1 112.0074 -1.33 117.0571 C8H7N+ 1 117.0573 -1.71 118.0649 C8H8N+ 1 118.0651 -2.17 119.0726 C8H9N+ 1 119.073 -3.03 120.0804 C8H10N+ 1 120.0808 -3.3 126.0101 C6H5ClN+ 1 126.0105 -2.88 127.018 C6H6ClN+ 1 127.0183 -2.35 129.0096 C6H6ClO+ 1 129.0102 -4.25 130.0648 C9H8N+ 1 130.0651 -2.66 132.0681 C8H8N2+ 1 132.0682 -0.45 137.0151 C8H6Cl+ 1 137.0153 -0.83 138.0102 C7H5ClN+ 1 138.0105 -2.41 139.0055 C6H4ClN2+ 1 139.0058 -2.03 140.0258 C7H7ClN+ 1 140.0262 -2.24 152.0261 C8H7ClN+ 1 152.0262 -0.42 154.0415 C8H9ClN+ 1 154.0418 -2.1 166.0414 C9H9ClN+ 1 166.0418 -2.55 195.0683 C10H12ClN2+ 1 195.0684 -0.53 197.0835 C10H14ClN2+ 1 197.084 -2.75 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 58.0653 70085.1 6 65.0387 166297.5 14 68.0497 36803.7 3 70.0652 412592.5 35 75.0229 28895.5 2 77.0385 117554.5 10 90.0336 14079.7 1 91.054 2188066 187 92.0493 44847.5 3 92.0618 618932.2 53 93.057 105270.4 9 95.049 747381.2 64 98.9994 194165.7 16 104.0493 386677.6 33 105.0446 175802.6 15 105.0568 59321.1 5 106.0648 15194.5 1 112.0073 88811.8 7 117.0571 820268.4 70 118.0649 11645743 999 119.0726 6210984 532 120.0804 283469.4 24 126.0101 224561.3 19 127.018 432886.2 37 129.0096 52929 4 130.0648 29529.6 2 132.0681 14645.3 1 137.0151 18469.9 1 138.0102 280672.3 24 139.0055 77396.6 6 140.0258 939962.1 80 152.0261 62580.3 5 154.0415 3878253.2 332 166.0414 83387.7 7 195.0683 14238.7 1 197.0835 17279.6 1 //