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MassBank Record: MSBNK-Eawag_Additional_Specs-ET250205

TEB_M388; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET250205
RECORD_TITLE: TEB_M388; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+
DATE: 2016.03.01
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2502

CH$NAME: TEB_M388
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C16H23ClN3O4P
CH$EXACT_MASS: 387.1115
CH$SMILES: CC(C)(C)C(CCC1=CC=C(Cl)C=C1)(CN1C=NC=N1)OP(O)(O)=O
CH$IUPAC: InChI=1S/C16H23ClN3O4P/c1-15(2,3)16(24-25(21,22)23,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H2,21,22,23)
CH$LINK: INCHIKEY NMJXDYGJGLTLDI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90891626
CH$LINK: PUBCHEM CID:133052785

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 174.1278
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1187
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 1.99.9

PK$SPLASH: splash10-004i-3900000000-00867e9a376cd06aea4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.31
  53.0023 C3HO+ 1 53.0022 2.07
  53.0386 C4H5+ 2 53.0386 1.13
  55.0543 C4H7+ 2 55.0542 1.15
  57.0336 C3H5O+ 1 57.0335 2.64
  57.0699 C4H9+ 2 57.0699 0.56
  60.0808 C3H10N+ 1 60.0808 0.45
  63.0229 C5H3+ 1 63.0229 -1.2
  65.0385 C5H5+ 1 65.0386 -0.42
  67.0542 C5H7+ 2 67.0542 0.13
  69.0335 C4H5O+ 2 69.0335 0.2
  69.0699 C5H9+ 2 69.0699 0.3
  70.04 C2H4N3+ 1 70.04 -0.14
  77.0385 C6H5+ 2 77.0386 -0.79
  79.0542 C6H7+ 2 79.0542 -0.01
  80.0496 C5H6N+ 2 80.0495 1.22
  81.0699 C6H9+ 2 81.0699 0.29
  82.04 C3H4N3+ 1 82.04 0.26
  83.0855 C6H11+ 2 83.0855 -0.17
  85.0284 C4H5O2+ 2 85.0284 -0.29
  89.0385 C7H5+ 2 89.0386 -0.4
  90.0465 C7H6+ 2 90.0464 0.87
  91.0543 C7H7+ 2 91.0542 0.62
  92.0495 C6H6N+ 2 92.0495 -0.27
  92.0577 C2H8N2O2+ 1 92.058 -3.26
  93.0699 C7H9+ 2 93.0699 -0.05
  94.0651 C6H8N+ 2 94.0651 -0.25
  94.0733 C2H10N2O2+ 1 94.0737 -4.07
  95.0492 C6H7O+ 3 95.0491 0.37
  95.0855 C7H11+ 2 95.0855 -0.12
  96.0525 CH8N2O3+ 1 96.0529 -4.61
  96.0557 C4H6N3+ 1 96.0556 0.29
  96.0809 C6H10N+ 2 96.0808 1.34
  97.0764 CH12N3P+ 2 97.0763 1.06
  98.9842 H4O4P+ 2 98.9842 0.23
  98.9996 C5H4Cl+ 3 98.9996 0.17
  103.0543 C8H7+ 2 103.0542 0.23
  104.0576 C3H8N2O2+ 1 104.058 -3.69
  105.0699 C8H9+ 2 105.0699 0.42
  106.0732 C3H10N2O2+ 1 106.0737 -4.07
  107.0855 C8H11+ 2 107.0855 -0.25
  108.0556 C5H6N3+ 1 108.0556 -0.06
  108.0805 C7H10N+ 2 108.0808 -2.09
  109.0637 C5H7N3+ 1 109.0634 2.06
  109.1013 C8H13+ 2 109.1012 1
  110.0714 C5H8N3+ 1 110.0713 1.59
  115.0542 C9H7+ 2 115.0542 -0.05
  116.0621 C9H8+ 2 116.0621 0.04
  119.0492 C8H7O+ 3 119.0491 0.72
  119.0603 C7H7N2+ 2 119.0604 -0.53
  119.0855 C9H11+ 2 119.0855 0.2
  120.0524 C3H8N2O3+ 1 120.0529 -4.58
  121.0645 C8H9O+ 2 121.0648 -2.2
  122.0713 C6H8N3+ 1 122.0713 -0.03
  123.0791 C6H9N3+ 1 123.0791 0.05
  125.0152 C7H6Cl+ 3 125.0153 -0.08
  128.062 C10H8+ 2 128.0621 -0.31
  129.0698 C10H9+ 2 129.0699 -0.54
  130.0777 C10H10+ 2 130.0777 0.06
  133.0649 C9H9O+ 3 133.0648 0.47
  133.1012 C10H13+ 2 133.1012 -0.17
  135.0802 C9H11O+ 2 135.0804 -1.68
  137.0961 C9H13O+ 3 137.0961 0.35
  139.0309 C8H8Cl+ 3 139.0309 -0.22
  142.0778 C11H10+ 2 142.0777 0.51
  143.0606 C5H10N3P+ 2 143.0607 -0.34
  143.0858 C7H14NP+ 2 143.0858 0.05
  144.0933 C11H12+ 2 144.0934 -0.32
  145.0648 C10H9O+ 3 145.0648 0.17
  148.0871 C8H10N3+ 2 148.0869 0.93
  150.0234 C5H10ClNP+ 3 150.0234 0.16
  150.1027 C8H12N3+ 2 150.1026 1.04
  151.031 C9H8Cl+ 3 151.0309 0.51
  155.0605 C6H10N3P+ 3 155.0607 -0.89
  155.0858 C8H14NP+ 2 155.0858 -0.14
  157.0762 C6H12N3P+ 3 157.0763 -0.58
  158.0961 C11H12N+ 2 158.0964 -1.8
  161.0959 C11H13O+ 3 161.0961 -0.94
  162.1027 C9H12N3+ 2 162.1026 0.58
  163.0313 C6H11ClNP+ 3 163.0312 0.44
  163.1106 C9H13N3+ 2 163.1104 1.24
  164.1184 C9H14N3+ 2 164.1182 0.78
  165.0466 C10H10Cl+ 3 165.0466 0.12
  177.1277 C8H20NOP+ 4 177.1277 -0.19
  178.134 C10H16N3+ 1 178.1339 0.88
  179.0625 C7H15ClNP+ 3 179.0625 -0.02
  195.0917 C13H11N2+ 3 195.0917 0.11
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  51.0229 6002.5 1
  53.0023 8200.7 1
  53.0386 9592.7 2
  55.0543 97048 23
  57.0336 5082.3 1
  57.0699 79809.1 18
  60.0808 68389.4 16
  63.0229 5121.6 1
  65.0385 27250.1 6
  67.0542 149488.5 35
  69.0335 34544.4 8
  69.0699 129680.5 30
  70.04 1559657.2 370
  77.0385 30736 7
  79.0542 196938.7 46
  80.0496 5966.5 1
  81.0699 97925.4 23
  82.04 75563 17
  83.0855 511041.9 121
  85.0284 27291.7 6
  89.0385 134213.4 31
  90.0465 26012.2 6
  91.0543 89169 21
  92.0495 8352.1 1
  92.0577 8638.6 2
  93.0699 82668 19
  94.0651 53164.2 12
  94.0733 19472.5 4
  95.0492 142818 33
  95.0855 32149.2 7
  96.0525 39749.8 9
  96.0557 24862.6 5
  96.0809 21477.9 5
  97.0764 6007 1
  98.9842 81119.9 19
  98.9996 63843.3 15
  103.0543 325393.1 77
  104.0576 45794.4 10
  105.0699 912214.1 216
  106.0732 442742.7 105
  107.0855 9985.7 2
  108.0556 85847.8 20
  108.0805 20670.5 4
  109.0637 30838.5 7
  109.1013 29861.3 7
  110.0714 10069.8 2
  115.0542 226412.6 53
  116.0621 275908.1 65
  119.0492 32495.6 7
  119.0603 79540.7 18
  119.0855 34900.4 8
  120.0524 8540.7 2
  121.0645 7996.1 1
  122.0713 11475.2 2
  123.0791 10430.3 2
  125.0152 4205033.5 999
  128.062 103081.5 24
  129.0698 379491.1 90
  130.0777 776618.1 184
  133.0649 31649.4 7
  133.1012 9645.1 2
  135.0802 23775.5 5
  137.0961 22491.7 5
  139.0309 213153.3 50
  142.0778 10227.6 2
  143.0606 10415.5 2
  143.0858 29943.2 7
  144.0933 60179.8 14
  145.0648 20332.7 4
  148.0871 6004.7 1
  150.0234 22002.2 5
  150.1027 61429.2 14
  151.031 162630.9 38
  155.0605 6204.1 1
  155.0858 4793.5 1
  157.0762 8840.2 2
  158.0961 5302.1 1
  161.0959 6339.8 1
  162.1027 6155.7 1
  163.0313 9110.8 2
  163.1106 34558.1 8
  164.1184 31720.6 7
  165.0466 272794.2 64
  177.1277 8726.7 2
  178.134 7080.1 1
  179.0625 10834.4 2
  195.0917 21217.2 5
//

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