ACCESSION: MSBNK-Eawag-EQ368051
RECORD_TITLE: Chlortetracycline; LC-ESI-QFT; MS2; CE: 15; 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 15 (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: splash10-01t9-0001900000-19cade8698b7210735b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
142.0145 C5H4NO4- 2 142.0146 -0.43
169.0618 C7H9N2O3- 1 169.0619 -0.21
180.0301 C8H6NO4- 2 180.0302 -0.51
197.0009 C9H6ClO3- 1 197.0011 -1.04
209.0931 C10H13N2O3- 1 209.0932 -0.22
221.0375 C12H10ClO2- 1 221.0375 0.13
236.0925 C12H14NO4- 2 236.0928 -1.36
263.0473 C14H12ClO3- 2 263.048 -2.83
279.0985 C13H15N2O5- 1 279.0986 -0.7
289.0271 C15H10ClO4- 1 289.0273 -0.76
307.0377 C15H12ClO5- 1 307.0379 -0.67
329.022 C17H10ClO5- 2 329.0222 -0.65
345.0528 C18H14ClO5- 2 345.0535 -2.16
360.065 C18H15ClNO5- 2 360.0644 1.46
371.032 C19H12ClO6- 2 371.0328 -2.18
372.101 C20H19ClNO4- 1 372.1008 0.54
374.0797 C22H14O6- 2 374.0796 0.17
387.0279 C19H12ClO7- 1 387.0277 0.38
388.0961 C20H19ClNO5- 1 388.0957 1.02
389.043 C19H14ClO7- 2 389.0434 -0.78
390.1105 C20H21ClNO5- 1 390.1114 -2.34
392.0905 C19H19ClNO6- 2 392.0906 -0.35
398.08 C21H17ClNO5- 1 398.0801 -0.11
404.0531 C22H12O8- 2 404.0538 -1.7
405.122 C20H22ClN2O5- 1 405.1223 -0.7
414.0367 C20H13ClNO7- 1 414.0386 -4.5
415.0227 C20H12ClO8- 2 415.0226 0.29
415.1061 C21H20ClN2O5- 1 415.1066 -1.31
416.0906 C21H19ClNO6- 1 416.0906 -0.21
432.0493 C20H15ClNO8- 1 432.0492 0.24
434.1011 C21H21ClNO7- 1 434.1012 -0.33
442.0707 C22H17ClNO7- 1 442.0699 1.69
459.0961 C22H20ClN2O7- 1 459.0965 -0.79
460.0806 C22H19ClNO8- 1 460.0805 0.33
477.1071 C22H22ClN2O8- 1 477.107 0.15
478.0909 C22H21ClNO9- 2 478.091 -0.26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
142.0145 48533.7 14
169.0618 10759.4 3
180.0301 70872.3 21
197.0009 38411.2 11
209.0931 48613 14
221.0375 59864.6 18
236.0925 5462.2 1
263.0473 5306.2 1
279.0985 15977.7 4
289.0271 6622.8 2
307.0377 113008.6 34
329.022 11538.6 3
345.0528 6678.3 2
360.065 21454.3 6
371.032 17180.8 5
372.101 6077.8 1
374.0797 5577.9 1
387.0279 8511.5 2
388.0961 21041.5 6
389.043 66345.9 20
390.1105 18380.7 5
392.0905 730375.4 224
398.08 15600.1 4
404.0531 8745.8 2
405.122 64393.6 19
414.0367 4714.1 1
415.0227 81338.1 25
415.1061 18259.7 5
416.0906 45534.8 14
432.0493 116877.1 35
434.1011 543741.2 167
442.0707 4428.4 1
459.0961 111684.5 34
460.0806 2229367 686
477.1071 3245026.8 999
478.0909 33112 10
//
