ACCESSION: MSBNK-Eawag-EQ368059
RECORD_TITLE: Chlortetracycline; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-9000000000-b1a95f54edfc7e8b6bce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.05
51.0238 C4H3- 1 51.024 -3.6
53.0031 C3HO- 1 53.0033 -2.99
55.0189 C3H3O- 1 55.0189 -0.51
59.0137 C2H3O2- 1 59.0139 -3.27
62.0161 C5H2- 1 62.0162 -1.43
63.024 C5H3- 1 63.024 -0.38
65.0033 C4HO- 1 65.0033 0.03
65.0397 C5H5- 1 65.0397 -0.06
65.9985 C3NO- 1 65.9985 0.19
67.019 C4H3O- 1 67.0189 0.77
68.0141 C3H2NO- 1 68.0142 -0.69
68.9983 C3HO2- 1 68.9982 0.83
73.0084 C6H- 1 73.0084 1.05
75.0242 C6H3- 1 75.024 3.02
77.0033 C5HO- 1 77.0033 0.54
81.0346 C5H5O- 1 81.0346 0.02
89.0033 C6HO- 1 89.0033 0.24
89.0397 C7H5- 1 89.0397 0.29
91.0189 C6H3O- 1 91.0189 -0.09
93.0346 C6H5O- 1 93.0346 0.02
101.0398 C8H5- 1 101.0397 0.85
103.0187 C7H3O- 1 103.0189 -2.31
108.0217 C6H4O2- 2 108.0217 -0.07
113.0398 C9H5- 1 113.0397 1.03
117.0345 C8H5O- 1 117.0346 -1.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0036 8975 150
51.0238 1393.7 23
53.0031 1355.6 22
55.0189 3344.1 56
59.0137 734.8 12
62.0161 993.9 16
63.024 8346 140
65.0033 24536.3 412
65.0397 12616.7 211
65.9985 59455 999
67.019 1259 21
68.0141 1161.3 19
68.9983 11285 189
73.0084 3067.2 51
75.0242 956 16
77.0033 1263.6 21
81.0346 1058.1 17
89.0033 1538.1 25
89.0397 6153.8 103
91.0189 1879.8 31
93.0346 6923.5 116
101.0398 890.9 14
103.0187 1163.6 19
108.0217 1862.1 31
113.0398 983.8 16
117.0345 3193.4 53
//
