ACCESSION: MSBNK-Eawag-EQ361002
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
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 3610
CH$NAME: Oxytetracycline
CH$NAME: (4S,4aR,5S,5aR,6S,12aS)-4-(Dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide
CH$NAME: 2-carbamoyl-4-(dimethylazaniumyl)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-1-olate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H24N2O9
CH$EXACT_MASS: 460.14818
CH$SMILES: CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)
CH$LINK: CAS
79-57-2
CH$LINK: PUBCHEM
CID:54686003
CH$LINK: INCHIKEY
OWFJMIVZYSDULZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10482174
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 POSITIVE
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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 461.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 461.1555
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$SPLASH: splash10-004i-0124900000-f3ec26948ccd4bf2b627
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.44
86.06 C4H8NO+ 1 86.06 -0.58
98.0601 C5H8NO+ 1 98.06 0.1
126.055 C6H8NO2+ 1 126.055 0.44
144.0655 C6H10NO3+ 1 144.0655 0.14
153.0181 C7H5O4+ 1 153.0182 -0.62
154.0499 C7H8NO3+ 1 154.0499 0.46
170.0448 C7H8NO4+ 1 170.0448 0.27
172.0603 C7H10NO4+ 1 172.0604 -0.49
174.0675 C11H10O2+ 1 174.0675 -0.24
178.9976 C8H3O5+ 1 178.9975 0.56
180.0653 C9H10NO3+ 1 180.0655 -1.16
181.0134 C8H5O5+ 1 181.0131 1.38
187.0752 C12H11O2+ 1 187.0754 -0.67
196.0605 C9H10NO4+ 1 196.0604 0.44
198.0761 C9H12NO4+ 1 198.0761 0.18
201.0547 C12H9O3+ 1 201.0546 0.35
203.0703 C12H11O3+ 1 203.0703 0.29
208.0606 C10H10NO4+ 1 208.0604 0.6
213.0544 C13H9O3+ 1 213.0546 -1.13
224.0553 C10H10NO5+ 1 224.0553 -0.44
226.0712 C10H12NO5+ 1 226.071 0.71
239.0703 C15H11O3+ 1 239.0703 0.25
243.0971 C10H15N2O5+ 1 243.0975 -1.8
255.0652 C15H11O4+ 1 255.0652 0.21
257.0446 C14H9O5+ 1 257.0444 0.66
257.0809 C15H13O4+ 1 257.0808 0.25
259.0602 C14H11O5+ 1 259.0601 0.23
263.0698 C17H11O3+ 1 263.0703 -1.75
267.0653 C16H11O4+ 1 267.0652 0.35
273.0756 C15H13O5+ 1 273.0757 -0.51
279.0651 C17H11O4+ 1 279.0652 -0.23
281.0808 C17H13O4+ 1 281.0808 -0.3
283.06 C16H11O5+ 1 283.0601 -0.21
285.0754 C16H13O5+ 1 285.0757 -1.05
291.0652 C18H11O4+ 1 291.0652 0.19
293.0811 C18H13O4+ 1 293.0808 0.97
295.0605 C17H11O5+ 1 295.0601 1.22
297.0754 C17H13O5+ 1 297.0757 -1.01
307.0601 C18H11O5+ 1 307.0601 -0.13
309.0759 C18H13O5+ 1 309.0757 0.58
312.1232 C18H18NO4+ 1 312.123 0.66
319.06 C19H11O5+ 1 319.0601 -0.16
322.0472 C18H10O6+ 1 322.0472 0.16
325.0707 C18H13O6+ 1 325.0707 -0.01
335.0551 C19H11O6+ 1 335.055 0.37
337.0708 C19H13O6+ 1 337.0707 0.4
348.0878 C20H14NO5+ 1 348.0866 3.36
350.042 C19H10O7+ 1 350.0421 -0.24
352.081 C19H14NO6+ 1 352.0816 -1.54
353.0659 C19H13O7+ 1 353.0656 0.8
362.1025 C21H16NO5+ 1 362.1023 0.44
363.0501 C20H11O7+ 1 363.0499 0.47
364.1182 C21H18NO5+ 1 364.1179 0.63
365.0658 C20H13O7+ 1 365.0656 0.66
375.0739 C21H13NO6+ 1 375.0737 0.32
380.113 C21H18NO6+ 1 380.1129 0.41
381.0607 C20H13O8+ 1 381.0605 0.59
390.097 C22H16NO6+ 1 390.0972 -0.57
391.1054 C22H17NO6+ 1 391.105 1.03
393.0835 C21H15NO7+ 1 393.0843 -1.97
398.0871 C20H16NO8+ 1 398.087 0.09
408.1079 C22H18NO7+ 1 408.1078 0.4
426.1183 C22H20NO8+ 1 426.1183 -0.15
443.1451 C22H23N2O8+ 1 443.1449 0.4
444.1288 C22H22NO9+ 1 444.1289 -0.17
458.1447 C21H22N4O8+ 1 458.1432 3.28
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
58.0651 237478.5 5
86.06 359299.8 8
98.0601 534047.2 12
126.055 474602.7 11
144.0655 49858.8 1
153.0181 46912.6 1
154.0499 3682604 86
170.0448 254983.8 5
172.0603 211276.4 4
174.0675 74387.9 1
178.9976 115518.1 2
180.0653 104989.8 2
181.0134 82029.5 1
187.0752 74262.5 1
196.0605 191341.5 4
198.0761 379582.8 8
201.0547 3827616.8 90
203.0703 47078.5 1
208.0606 719027.5 16
213.0544 280316.6 6
224.0553 72004.3 1
226.0712 5113391.5 120
239.0703 163826.9 3
243.0971 71259.3 1
255.0652 55564.6 1
257.0446 181946.9 4
257.0809 55265.1 1
259.0602 42588.7 1
263.0698 85195.7 2
267.0653 539729.1 12
273.0756 308959.3 7
279.0651 97636 2
281.0808 53790.7 1
283.06 780492.4 18
285.0754 177809.3 4
291.0652 129419.7 3
293.0811 60065.4 1
295.0605 163280.4 3
297.0754 88730 2
307.0601 445403.6 10
309.0759 218030.2 5
312.1232 262581.5 6
319.06 216553.3 5
322.0472 46613 1
325.0707 251561.3 5
335.0551 1059401.4 24
337.0708 5456919 128
348.0878 72463.1 1
350.042 106195 2
352.081 62223 1
353.0659 557742.2 13
362.1025 181904.9 4
363.0501 944214.6 22
364.1182 177656.2 4
365.0658 3440729.8 80
375.0739 45737.3 1
380.113 638899.4 15
381.0607 8650895 203
390.097 316189.7 7
391.1054 136078.6 3
393.0835 89513.3 2
398.0871 169080.5 3
408.1079 4549625 107
426.1183 42455872 999
443.1451 309679.8 7
444.1288 1593925.1 37
458.1447 92577.5 2
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