ACCESSION: MSBNK-Eawag-EQ368058
RECORD_TITLE: Chlortetracycline; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3680

CH$NAME: Chlortetracycline
CH$NAME: 2-carbamoyl-7-chloro-4-(dimethylazaniumyl)-6,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃ClN₂O₈
CH$EXACT_MASS: 478.11429
CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O
CH$IUPAC: InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)
CH$LINK: CAS 57-62-5
CH$LINK: PUBCHEM CID:54677440
CH$LINK: INCHIKEY DHPRQBPJLMKORJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10469370

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 477.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 477.107
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 1.9.6

PK$SPLASH: splash10-014i-9100000000-3936c0adacab674daaee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.45
  51.024 C4H3- 1 51.024 -0.66
  53.0031 C3HO- 1 53.0033 -3.36
  55.0189 C3H3O- 1 55.0189 -1.6
  59.0139 C2H3O2- 1 59.0139 0.46
  63.024 C5H3- 1 63.024 -0.38
  64.0192 C4H2N- 1 64.0193 -0.67
  65.0033 C4HO- 1 65.0033 0.03
  65.0397 C5H5- 1 65.0397 -0.06
  65.9985 C3NO- 1 65.9985 0.04
  67.0189 C4H3O- 1 67.0189 -0.12
  68.0142 C3H2NO- 1 68.0142 0.19
  68.9982 C3HO2- 1 68.9982 0.1
  73.0085 C6H- 1 73.0084 1.32
  75.0242 C6H3- 1 75.024 1.95
  79.0189 C5H3O- 1 79.0189 -0.23
  79.0553 C6H7- 1 79.0553 -0.17
  81.0346 C5H5O- 1 81.0346 -0.35
  83.0503 C5H7O- 1 83.0502 0.14
  84.0091 C3H2NO2- 1 84.0091 -0.14
  89.0032 C6HO- 1 89.0033 -0.77
  89.0397 C7H5- 1 89.0397 0.29
  90.0349 C6H4N- 1 90.0349 0.08
  91.0189 C6H3O- 1 91.0189 -0.75
  93.0345 C6H5O- 1 93.0346 -0.63
  95.0137 C5H3O2- 1 95.0139 -1.5
  95.0503 C6H7O- 2 95.0502 0.75
  96.0091 C4H2NO2- 2 96.0091 0.08
  101.0396 C8H5- 1 101.0397 -1.03
  103.0189 C7H3O- 2 103.0189 0.02
  108.0217 C6H4O2- 2 108.0217 0.2
  109.0294 C6H5O2- 1 109.0295 -1.31
  113.0396 C9H5- 1 113.0397 -0.3
  117.0347 C8H5O- 2 117.0346 0.87
  121.0295 C7H5O2- 2 121.0295 0.22
  124.98 C6H2ClO- 1 124.98 0.19
  126.9955 C6H4ClO- 1 126.9956 -1.15
  134.0245 C7H4NO2- 1 134.0248 -1.58
  137.0397 C11H5- 1 137.0397 0.19
  139.0554 C11H7- 1 139.0553 0.4
  141.0346 C10H5O- 2 141.0346 0.37
  167.0498 C12H7O- 1 167.0502 -2.62
  169.0295 C11H5O2- 2 169.0295 -0.25
  182.0368 C12H6O2- 1 182.0373 -3.01
  183.0452 C12H7O2- 2 183.0452 0.31
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.0035 10226.4 159
  51.024 870.9 13
  53.0031 1720.6 26
  55.0189 1929.8 30
  59.0139 926.5 14
  63.024 19515.9 303
  64.0192 1091 16
  65.0033 33654.2 523
  65.0397 16937.7 263
  65.9985 64173.5 999
  67.0189 5411.3 84
  68.0142 3564.9 55
  68.9982 18608.4 289
  73.0085 4303.4 66
  75.0242 1791.7 27
  79.0189 3079.4 47
  79.0553 1551.6 24
  81.0346 5000.3 77
  83.0503 1219.1 18
  84.0091 3152.2 49
  89.0032 8621.3 134
  89.0397 12860.6 200
  90.0349 1961.7 30
  91.0189 9020.9 140
  93.0345 18185.6 283
  95.0137 1905.4 29
  95.0503 1224.6 19
  96.0091 3181.4 49
  101.0396 1496.2 23
  103.0189 1754.7 27
  108.0217 5223.3 81
  109.0294 3997.1 62
  113.0396 4972.7 77
  117.0347 8913.7 138
  121.0295 1830.8 28
  124.98 5793 90
  126.9955 3494.5 54
  134.0245 3111.9 48
  137.0397 4178.8 65
  139.0554 1543.2 24
  141.0346 5063.9 78
  167.0498 1163.1 18
  169.0295 1572.2 24
  182.0368 866.9 13
  183.0452 828 12
//