ACCESSION: MSBNK-Eawag-EQ323552
RECORD_TITLE: Tetracycline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3235
CH$NAME: Tetracycline
CH$NAME: (4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$NAME: tetrex
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O8
CH$EXACT_MASS: 444.15327
CH$SMILES: C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
CH$LINK: CAS
60-54-8
CH$LINK: KEGG
C06570
CH$LINK: PUBCHEM
CID:54675776
CH$LINK: INCHIKEY
OFVLGDICTFRJMM-WESIUVDSSA-N
CH$LINK: CHEMSPIDER
10257122
CH$LINK: COMPTOX
DTXSID7023645
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 443.1464
MS$FOCUSED_ION: PRECURSOR_M/Z 443.146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-01sc-1900000000-7b792268aeb0a63c32c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9986 C3NO- 1 65.9985 0.65
68.9981 C3HO2- 1 68.9982 -1.06
84.009 C3H2NO2- 1 84.0091 -0.74
86.0248 C3H4NO2- 1 86.0248 0.67
96.0092 C4H2NO2- 1 96.0091 0.5
96.9931 C4HO3- 1 96.9931 -0.39
99.0088 C4H3O3- 1 99.0088 0.13
100.0768 C5H10NO- 1 100.0768 0.02
109.0295 C6H5O2- 1 109.0295 0.25
111.045 C6H7O2- 1 111.0452 -1.47
124.0039 C5H2NO3- 1 124.004 -0.62
124.0164 C6H4O3- 1 124.0166 -1.88
125.072 C6H9N2O- 1 125.072 -0.53
126.0196 C5H4NO3- 1 126.0197 -0.53
126.0561 C6H8NO2- 1 126.0561 0.62
129.067 C5H9N2O2- 1 129.067 0.77
133.0295 C8H5O2- 1 133.0295 -0.32
135.0089 C7H3O3- 1 135.0088 0.91
135.0452 C8H7O2- 1 135.0452 0.64
136.0403 C7H6NO2- 1 136.0404 -0.82
137.0244 C7H5O3- 1 137.0244 -0.06
142.0145 C5H4NO4- 1 142.0146 -0.36
142.9984 C5H3O5- 1 142.9986 -1.17
149.0241 C8H5O3- 1 149.0244 -2.27
152.0351 C7H6NO3- 1 152.0353 -1.1
161.0243 C9H5O3- 1 161.0244 -0.85
161.0607 C10H9O2- 1 161.0608 -0.39
162.0196 C8H4NO3- 1 162.0197 -0.16
163.0398 C9H7O3- 1 163.0401 -1.64
168.0662 C8H10NO3- 1 168.0666 -2.6
169.0257 C6H5N2O4- 1 169.0255 1.24
169.0615 C7H9N2O3- 1 169.0619 -1.99
173.0602 C11H9O2- 1 173.0608 -3.25
175.0395 C10H7O3- 1 175.0401 -3.19
180.0301 C8H6NO4- 1 180.0302 -0.51
187.0763 C12H11O2- 1 187.0765 -0.55
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.9986 1778.7 56
68.9981 1068.7 34
84.009 10775.4 343
86.0248 1964.8 62
96.0092 921.3 29
96.9931 1931.8 61
99.0088 6639.4 211
100.0768 6270.1 200
109.0295 2133.9 68
111.045 1934.9 61
124.0039 1044 33
124.0164 1600.7 51
125.072 21557.3 687
126.0196 1119.6 35
126.0561 11082.9 353
129.067 1366.2 43
133.0295 1841.9 58
135.0089 3789 120
135.0452 15129.7 482
136.0403 1730.9 55
137.0244 1396 44
142.0145 27701 883
142.9984 4416.1 140
149.0241 1193.5 38
152.0351 2494.3 79
161.0243 31305.4 999
161.0607 3493.1 111
162.0196 1905.5 60
163.0398 7247.7 231
168.0662 1506.6 48
169.0257 1086.1 34
169.0615 13184.4 420
173.0602 1434.9 45
175.0395 1112.1 35
180.0301 16633.4 530
187.0763 27000 861
//
