ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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$SPLASH: splash10-014i-1900000000-5ea27eb4735ba042f7d9
PK$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
//