ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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
CH$LINK: COMPTOX DTXSID9045138

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 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
//