MassBank Record: EQ361007



 Oxytetracycline; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ361007
RECORD_TITLE: Oxytetracycline; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-004i-1900000000-36021933ffbb8b2b43ea PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.17 51.0229 C4H3+ 1 51.0229 -0.72 53.0022 C3HO+ 1 53.0022 0.73 53.0386 C4H5+ 1 53.0386 0.82 54.0339 C3H4N+ 1 54.0338 0.45 55.0179 C3H3O+ 1 55.0178 0.52 55.0417 C3H5N+ 1 55.0417 0.35 56.0495 C3H6N+ 1 56.0495 0.61 57.0573 C3H7N+ 1 57.0573 0.87 58.0652 C3H8N+ 1 58.0651 0.42 62.0149 C5H2+ 1 62.0151 -3.73 63.0228 C5H3+ 1 63.0229 -1.37 65.0386 C5H5+ 1 65.0386 0.05 66.0338 C4H4N+ 1 66.0338 -0.24 67.0178 C4H3O+ 1 67.0178 -0.17 67.0416 C4H5N+ 1 67.0417 -0.46 68.0495 C4H6N+ 1 68.0495 -0.23 68.9971 C3HO2+ 1 68.9971 -0.08 69.0336 C4H5O+ 1 69.0335 0.85 70.0651 C4H8N+ 1 70.0651 0.06 71.0127 C3H3O2+ 1 71.0128 -0.36 71.0366 C3H5NO+ 1 71.0366 0.21 72.0443 C3H6NO+ 1 72.0444 -0.56 72.0807 C4H10N+ 1 72.0808 -0.36 74.0601 C3H8NO+ 1 74.06 0.67 75.0228 C6H3+ 1 75.0229 -1.55 76.0306 C6H4+ 1 76.0308 -1.6 77.0021 C5HO+ 1 77.0022 -1.31 77.0385 C6H5+ 1 77.0386 -1.12 78.0464 C6H6+ 1 78.0464 -0.15 79.0178 C5H3O+ 1 79.0178 -0.14 79.0542 C6H7+ 1 79.0542 0.3 80.0495 C5H6N+ 1 80.0495 0.3 81.0335 C5H5O+ 1 81.0335 -0.01 81.0573 C5H7N+ 1 81.0573 0.61 82.0652 C5H8N+ 1 82.0651 0.3 83.0127 C4H3O2+ 1 83.0128 -0.67 83.0366 C4H5NO+ 1 83.0366 -0.06 84.0445 C4H6NO+ 1 84.0444 0.83 86.06 C4H8NO+ 1 86.06 -0.7 87.0228 C7H3+ 1 87.0229 -1.34 89.0386 C7H5+ 1 89.0386 -0.19 90.0464 C7H6+ 1 90.0464 0.09 91.0543 C7H7+ 1 91.0542 0.48 92.0257 C6H4O+ 1 92.0257 -0.07 93.0575 C6H7N+ 1 93.0573 1.93 94.0652 C6H8N+ 1 94.0651 0.79 95.0127 C5H3O2+ 1 95.0128 -0.17 95.0492 C6H7O+ 1 95.0491 0.41 96.0445 C5H6NO+ 1 96.0444 0.83 97.0284 C5H5O2+ 1 97.0284 0.15 98.0601 C5H8NO+ 1 98.06 0.51 101.0387 C8H5+ 1 101.0386 1.62 102.0464 C8H6+ 1 102.0464 0.28 103.0543 C8H7+ 1 103.0542 0.32 105.0336 C7H5O+ 1 105.0335 1.13 105.0448 C6H5N2+ 1 105.0447 0.53 107.0128 C6H3O2+ 1 107.0128 0.6 107.0491 C7H7O+ 1 107.0491 -0.11 108.0446 C6H6NO+ 1 108.0444 2.22 110.06 C6H8NO+ 1 110.06 -0.18 113.0386 C9H5+ 1 113.0386 0.12 114.0464 C9H6+ 1 114.0464 0.42 115.0543 C9H7+ 1 115.0542 0.55 116.0621 C9H8+ 1 116.0621 0.33 117.0335 C8H5O+ 1 117.0335 0.16 117.0699 C9H9+ 1 117.0699 0.28 118.0412 C8H6O+ 1 118.0413 -1.24 119.0127 C7H3O2+ 1 119.0128 -0.13 119.0492 C8H7O+ 1 119.0491 0.66 121.0284 C7H5O2+ 1 121.0284 -0.38 123.0076 C6H3O3+ 1 123.0077 -0.25 125.0236 C6H5O3+ 1 125.0233 2.32 125.0387 C10H5+ 1 125.0386 0.67 126.0465 C10H6+ 1 126.0464 0.78 127.0543 C10H7+ 1 127.0542 0.5 128.0621 C10H8+ 1 128.0621 0.22 129.0447 C8H5N2+ 1 129.0447 -0.19 129.0699 C10H9+ 1 129.0699 -0.05 130.0416 C9H6O+ 1 130.0413 1.87 131.0492 C9H7O+ 1 131.0491 0.52 131.0855 C10H11+ 1 131.0855 -0.36 132.0571 C9H8O+ 1 132.057 1.01 133.0649 C9H9O+ 1 133.0648 0.67 134.0602 C8H8NO+ 1 134.06 0.89 137.0237 C7H5O3+ 1 137.0233 2.41 138.0463 C11H6+ 1 138.0464 -0.95 139.0543 C11H7+ 1 139.0542 0.46 140.0621 C11H8+ 1 140.0621 0.2 141.0699 C11H9+ 1 141.0699 0.31 142.0414 C10H6O+ 1 142.0413 0.87 142.0777 C11H10+ 1 142.0777 0.13 143.0492 C10H7O+ 1 143.0491 0.27 143.0856 C11H11+ 1 143.0855 0.65 144.057 C10H8O+ 1 144.057 0.37 145.0649 C10H9O+ 1 145.0648 0.54 150.0463 C12H6+ 1 150.0464 -0.48 151.0544 C12H7+ 1 151.0542 0.88 152.0621 C12H8+ 1 152.0621 0.52 153.0699 C12H9+ 1 153.0699 0.41 154.0778 C12H10+ 1 154.0777 0.44 155.0495 C11H7O+ 1 155.0491 2.06 155.0604 C10H7N2+ 1 155.0604 0.03 156.057 C11H8O+ 1 156.057 0.09 157.0649 C11H9O+ 1 157.0648 0.5 158.0364 C10H6O2+ 1 158.0362 1.13 158.0727 C11H10O+ 1 158.0726 0.4 159.0443 C10H7O2+ 1 159.0441 1.41 159.0806 C11H11O+ 1 159.0804 0.87 160.0519 C10H8O2+ 1 160.0519 -0.07 161.0599 C10H9O2+ 1 161.0597 0.89 162.0464 C13H6+ 1 162.0464 -0.01 163.039 C9H7O3+ 1 163.039 0.12 163.0543 C13H7+ 1 163.0542 0.33 164.062 C13H8+ 1 164.0621 -0.01 165.07 C13H9+ 1 165.0699 0.69 166.0413 C12H6O+ 1 166.0413 0.2 166.078 C13H10+ 1 166.0777 1.98 167.0491 C12H7O+ 1 167.0491 -0.31 167.0855 C13H11+ 1 167.0855 -0.16 168.057 C12H8O+ 1 168.057 0.44 169.0648 C12H9O+ 1 169.0648 0.23 170.0358 C11H6O2+ 1 170.0362 -2.77 170.0725 C12H10O+ 1 170.0726 -0.74 171.0441 C11H7O2+ 1 171.0441 0.32 171.055 C10H7N2O+ 1 171.0553 -1.46 171.0805 C12H11O+ 1 171.0804 0.11 172.0521 C11H8O2+ 1 172.0519 1.16 173.0597 C11H9O2+ 1 173.0597 0.08 174.0678 C11H10O2+ 1 174.0675 1.32 175.0538 C14H7+ 1 175.0542 -2.49 176.0621 C14H8+ 1 176.0621 0.5 177.0701 C14H9+ 1 177.0699 0.98 178.0778 C14H10+ 1 178.0777 0.44 179.0492 C13H7O+ 1 179.0491 0.38 179.0604 C12H7N2+ 1 179.0604 0.2 180.057 C13H8O+ 1 180.057 0.41 181.0649 C13H9O+ 1 181.0648 0.38 182.0726 C13H10O+ 1 182.0726 0.07 183.0442 C12H7O2+ 1 183.0441 0.62 184.052 C12H8O2+ 1 184.0519 0.59 185.0597 C12H9O2+ 1 185.0597 0.18 186.0312 C11H6O3+ 1 186.0311 0.4 186.0676 C12H10O2+ 1 186.0675 0.48 187.039 C11H7O3+ 1 187.039 0.37 187.0537 C15H7+ 1 187.0542 -2.66 188.062 C15H8+ 1 188.0621 -0.49 189.0698 C15H9+ 1 189.0699 -0.19 190.0773 C15H10+ 1 190.0777 -2.11 192.0571 C14H8O+ 1 192.057 0.49 193.065 C14H9O+ 1 193.0648 1.13 194.0363 C13H6O2+ 1 194.0362 0.61 194.0726 C14H10O+ 1 194.0726 -0.14 195.0807 C14H11O+ 1 195.0804 1.58 196.052 C13H8O2+ 1 196.0519 0.71 197.0598 C13H9O2+ 1 197.0597 0.27 198.0677 C13H10O2+ 1 198.0675 0.85 200.0472 C12H8O3+ 1 200.0468 2.17 201.0546 C12H9O3+ 1 201.0546 -0.25 202.0779 C16H10+ 1 202.0777 1.08 204.0421 C11H8O4+ 1 204.0417 1.91 204.0569 C15H8O+ 1 204.057 -0.47 205.065 C15H9O+ 1 205.0648 0.82 207.0442 C14H7O2+ 1 207.0441 0.55 208.0519 C14H8O2+ 1 208.0519 0.19 209.0598 C14H9O2+ 1 209.0597 0.55 210.0673 C14H10O2+ 1 210.0675 -0.96 211.0395 C13H7O3+ 1 211.039 2.37 211.0754 C14H11O2+ 1 211.0754 0.02 212.0469 C13H8O3+ 1 212.0468 0.59 213.0546 C13H9O3+ 1 213.0546 -0.05 214.0626 C13H10O3+ 1 214.0624 0.58 218.0732 C16H10O+ 1 218.0726 2.68 220.0523 C15H8O2+ 1 220.0519 1.77 221.0597 C15H9O2+ 1 221.0597 -0.25 224.0463 C14H8O3+ 1 224.0468 -2.3 225.0547 C14H9O3+ 1 225.0546 0.49 233.06 C16H9O2+ 1 233.0597 1.39 236.0471 C15H8O3+ 1 236.0468 1.46 237.0546 C15H9O3+ 1 237.0546 -0.04 239.0336 C14H7O4+ 1 239.0339 -1.19 241.0493 C14H9O4+ 1 241.0495 -0.98 242.0571 C14H10O4+ 1 242.0574 -1.03 249.0548 C16H9O3+ 1 249.0546 0.72 265.0489 C16H9O4+ 1 265.0495 -2.59 PK$NUM_PEAK: 185 PK$PEAK: m/z int. rel.int. 50.0151 108632.2 12 51.0229 96645 11 53.0022 169453.3 19 53.0386 377453.7 44 54.0339 50732.3 5 55.0179 605806.8 71 55.0417 190951.5 22 56.0495 128963.6 15 57.0573 13356.7 1 58.0652 1529401 179 62.0149 14643.7 1 63.0228 130125.8 15 65.0386 149716 17 66.0338 9049.1 1 67.0178 100716.9 11 67.0416 44392 5 68.0495 127831.4 14 68.9971 775150.9 90 69.0336 92068.4 10 70.0651 626695.8 73 71.0127 97821.2 11 71.0366 100697 11 72.0443 93057.3 10 72.0807 13801.6 1 74.0601 16649.8 1 75.0228 120497.1 14 76.0306 13268.2 1 77.0021 35751.2 4 77.0385 339700.6 39 78.0464 139831.2 16 79.0178 301992.6 35 79.0542 58242.8 6 80.0495 82286.7 9 81.0335 134089.8 15 81.0573 31494.2 3 82.0652 122029.5 14 83.0127 110651.2 12 83.0366 145236.4 17 84.0445 40004.5 4 86.06 59522.6 6 87.0228 15546.2 1 89.0386 153787.2 18 90.0464 17880.7 2 91.0543 1210233.1 141 92.0257 81831 9 93.0575 10660.9 1 94.0652 52337.4 6 95.0127 167555.7 19 95.0492 841892.5 98 96.0445 17914.8 2 97.0284 19373.3 2 98.0601 492004.6 57 101.0387 78500.3 9 102.0464 629307.9 73 103.0543 397950.5 46 105.0336 89507 10 105.0448 575956.1 67 107.0128 39253.1 4 107.0491 86201.8 10 108.0446 10899.5 1 110.06 16399.9 1 113.0386 183020.6 21 114.0464 90129.9 10 115.0543 3203037 375 116.0621 333526 39 117.0335 32950.4 3 117.0699 533819.9 62 118.0412 17485.2 2 119.0127 12874 1 119.0492 117996.4 13 121.0284 34916 4 123.0076 66029.5 7 125.0236 10171.7 1 125.0387 51259.1 6 126.0465 988751 115 127.0543 5655268.5 663 128.0621 8520951 999 129.0447 343237.2 40 129.0699 773765.5 90 130.0416 76903.8 9 131.0492 600374.8 70 131.0855 31773.3 3 132.0571 93278.6 10 133.0649 8903.7 1 134.0602 10588.5 1 137.0237 11034.7 1 138.0463 68012.4 7 139.0543 1401658.8 164 140.0621 593007.1 69 141.0699 553904 64 142.0414 90581.1 10 142.0777 13970.5 1 143.0492 90651.8 10 143.0856 52836 6 144.057 352540 41 145.0649 1457729.5 170 150.0463 92620.3 10 151.0544 146226.2 17 152.0621 2190689.2 256 153.0699 757386.4 88 154.0778 105078.6 12 155.0495 1000948.8 117 155.0604 2419989 283 156.057 843349 98 157.0649 348977.2 40 158.0364 91559.5 10 158.0727 13724.2 1 159.0443 45755.8 5 159.0806 74700.7 8 160.0519 114154.4 13 161.0599 157377.1 18 162.0464 10132.7 1 163.039 49328.5 5 163.0543 419690.3 49 164.062 318221.2 37 165.07 1608539.8 188 166.0413 17836.5 2 166.078 68726.4 8 167.0491 54031.5 6 167.0855 18679.6 2 168.057 1734275.4 203 169.0648 638058.8 74 170.0358 14441.3 1 170.0725 37907.7 4 171.0441 167672.3 19 171.055 23465.1 2 171.0805 45707.6 5 172.0521 11140.7 1 173.0597 107940.8 12 174.0678 10162.1 1 175.0538 15222.7 1 176.0621 573760.2 67 177.0701 153813.8 18 178.0778 384207.4 45 179.0492 96056.5 11 179.0604 157881.5 18 180.057 72822.7 8 181.0649 627035.6 73 182.0726 130307.7 15 183.0442 409370.7 47 184.052 3996836.5 468 185.0597 62578.4 7 186.0312 105211.9 12 186.0676 76508 8 187.039 338652.2 39 187.0537 60598.3 7 188.062 14194.6 1 189.0698 269349.1 31 190.0773 8830.8 1 192.0571 128967.9 15 193.065 97054.2 11 194.0363 13288.5 1 194.0726 82322.5 9 195.0807 32467.1 3 196.052 295224.6 34 197.0598 260736.4 30 198.0677 85789.6 10 200.0472 10508 1 201.0546 58432.2 6 202.0779 31430 3 204.0421 15377.2 1 204.0569 13346.7 1 205.065 137409.1 16 207.0442 17566.1 2 208.0519 97902.7 11 209.0598 93608.7 10 210.0673 33927 3 211.0395 29894.9 3 211.0754 53160 6 212.0469 352036.8 41 213.0546 126924.7 14 214.0626 30280.1 3 218.0732 12210.9 1 220.0523 31792.2 3 221.0597 120013.3 14 224.0463 11606.4 1 225.0547 17078.9 2 233.06 9065.2 1 236.0471 29668.4 3 237.0546 137784.4 16 239.0336 16585.4 1 241.0493 13022.8 1 242.0571 30451.7 3 249.0548 10159.3 1 265.0489 15909.1 1 //