MassBank Record: EQ280701



 FK-506; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ280701
RECORD_TITLE: FK-506; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2807

CH$NAME: FK-506 CH$NAME: Tacrolimus CH$NAME: (1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyc lo[22.3.1.0 4,9]octacos-18-ene-2,3,10,16-tetrone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C44H69NO12 CH$EXACT_MASS: 803.48198 CH$SMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC CH$IUPAC: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 CH$LINK: CAS 104987-11-3 CH$LINK: PUBCHEM CID:6473866 CH$LINK: INCHIKEY QJJXYPPXXYFBGM-LJIGMGMYSA-N CH$LINK: CHEMSPIDER 4976056
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 15.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 279.159 MS$FOCUSED_ION: PRECURSOR_M/Z 804.4893 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$SPLASH: splash10-014i-0000120900-e563b68ae2b2bb8ed434 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 84.0808 C5H10N+ 1 84.0808 0.05 85.0644 C5H9O+ 1 85.0648 -4.13 111.0805 C7H11O+ 1 111.0804 0.53 128.0707 C6H10NO2+ 1 128.0706 0.35 130.0864 C6H12NO2+ 1 130.0863 0.73 145.1008 C11H13+ 1 145.1012 -2.6 161.1323 C12H17+ 1 161.1325 -0.91 171.1168 C13H15+ 1 171.1168 0.02 173.132 C13H17+ 1 173.1325 -2.64 175.1478 C13H19+ 1 175.1481 -1.7 181.1227 C11H17O2+ 1 181.1223 1.95 185.1323 C14H17+ 1 185.1325 -1.12 187.1481 C14H19+ 1 187.1481 0.12 189.1273 C13H17O+ 1 189.1274 -0.64 199.1478 C15H19+ 1 199.1481 -1.54 203.1433 C14H19O+ 1 203.143 1.32 207.1164 C16H15+ 1 207.1168 -1.87 207.1382 C13H19O2+ 1 207.138 1.18 209.1321 C16H17+ 1 209.1325 -1.56 213.1269 C15H17O+ 1 213.1274 -2.07 215.1428 C15H19O+ 1 215.143 -1.22 217.1584 C15H21O+ 1 217.1587 -1.16 219.1747 C15H23O+ 1 219.1743 1.41 220.0972 C12H14NO3+ 1 220.0968 1.55 221.1538 C14H21O2+ 1 221.1536 0.69 234.1127 C13H16NO3+ 1 234.1125 0.77 247.1478 C19H19+ 1 247.1481 -1.4 249.1639 C19H21+ 1 249.1638 0.61 254.1025 C12H16NO5+ 1 254.1023 0.95 255.1739 C18H23O+ 1 255.1743 -1.89 263.1639 C16H23O3+ 1 263.1642 -1.14 265.1584 C19H21O+ 1 265.1587 -1.06 266.1024 C13H16NO5+ 1 266.1023 0.42 267.1746 C19H23O+ 1 267.1743 1.15 280.118 C14H18NO5+ 1 280.1179 0.29 281.1899 C20H25O+ 1 281.19 -0.33 283.1691 C19H23O2+ 1 283.1693 -0.59 289.195 C22H25+ 1 289.1951 -0.13 291.2107 C22H27+ 1 291.2107 -0.2 292.118 C15H18NO5+ 1 292.1179 0.35 293.1531 C20H21O2+ 1 293.1536 -1.66 299.2009 C20H27O2+ 1 299.2006 1.01 303.2105 C23H27+ 1 303.2107 -0.82 304.1179 C16H18NO5+ 1 304.1179 -0.29 306.1334 C16H20NO5+ 1 306.1336 -0.75 307.2066 C22H27O+ 1 307.2056 3.05 310.1288 C15H20NO6+ 1 310.1285 0.79 311.1641 C20H23O3+ 1 311.1642 -0.2 317.2114 C20H29O3+ 1 317.2111 0.94 321.2216 C23H29O+ 1 321.2213 1.02 322.1287 C16H20NO6+ 1 322.1285 0.58 331.2421 C25H31+ 1 331.242 0.19 332.1493 C18H22NO5+ 1 332.1492 0.18 346.1652 C19H24NO5+ 1 346.1649 0.98 349.2532 C25H33O+ 1 349.2526 1.83 362.1591 C19H24NO6+ 1 362.1598 -1.94 386.1973 C22H28NO5+ 1 386.1962 2.88 394.2378 C25H32NO3+ 1 394.2377 0.23 407.2953 C28H39O2+ 1 407.2945 2.12 413.2665 C24H35N3O3+ 2 413.2673 -1.87 414.27 C18H40NO9+ 1 414.2698 0.58 422.2325 C26H32NO4+ 1 422.2326 -0.11 440.2435 C26H34NO5+ 1 440.2431 0.89 450.227 C27H32NO5+ 2 450.2275 -1.2 458.2906 C27H40NO5+ 1 458.2901 1.05 465.2497 C25H37O8+ 2 465.2483 3.02 466.2603 C28H36NO5+ 1 466.2588 3.13 468.2387 C27H34NO6+ 1 468.2381 1.34 472.2694 C27H38NO6+ 1 472.2694 0.08 476.2992 C24H44O9+ 2 476.298 2.62 479.2943 C34H39O2+ 1 479.2945 -0.29 482.2543 C28H36NO6+ 1 482.2537 1.19 484.2701 C28H38NO6+ 1 484.2694 1.52 486.2856 C28H40NO6+ 1 486.285 1.1 488.3006 C28H42NO6+ 1 488.3007 -0.19 494.2537 C29H36NO6+ 1 494.2537 -0.01 498.2864 C29H40NO6+ 1 498.285 2.72 500.2649 C28H38NO7+ 1 500.2643 1.22 502.3151 C29H44NO6+ 2 502.3163 -2.48 504.296 C28H42NO7+ 1 504.2956 0.83 512.2647 C29H38NO7+ 1 512.2643 0.76 512.3013 C30H42NO6+ 1 512.3007 1.34 514.2803 C29H40NO7+ 1 514.2799 0.72 514.3171 C30H44NO6+ 1 514.3163 1.53 516.297 C29H42NO7+ 1 516.2956 2.81 526.2807 C30H40NO7+ 1 526.2799 1.45 530.3116 C30H44NO7+ 1 530.3112 0.77 532.2909 C29H42NO8+ 1 532.2905 0.86 544.291 C30H42NO8+ 1 544.2905 0.99 548.3223 C30H46NO8+ 1 548.3218 0.9 558.3067 C31H44NO8+ 1 558.3061 0.96 561.3574 C36H49O5+ 2 561.3575 -0.07 576.3173 C31H46NO9+ 1 576.3167 0.99 658.4117 C41H56NO6+ 1 658.4102 2.23 672.4323 C35H62NO11+ 1 672.4317 0.79 700.4215 C43H58NO7+ 2 700.4208 0.99 706.4673 C43H64NO7+ 2 706.4677 -0.67 736.4429 C43H62NO9+ 2 736.4419 1.36 768.4691 C44H66NO10+ 1 768.4681 1.27 PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 84.0808 29986.6 17 85.0644 3643 2 111.0805 9385.9 5 128.0707 5829.8 3 130.0864 34223.2 19 145.1008 2820.7 1 161.1323 4873.9 2 171.1168 19497.5 11 173.132 3919.3 2 175.1478 3366.2 1 181.1227 5545.1 3 185.1323 4388.6 2 187.1481 9016.8 5 189.1273 10445.4 6 199.1478 3746.6 2 203.1433 12690.4 7 207.1164 4578.1 2 207.1382 7021.1 4 209.1321 2727.4 1 213.1269 4319.1 2 215.1428 2896.5 1 217.1584 3995.1 2 219.1747 7289.5 4 220.0972 4772.3 2 221.1538 31993.2 18 234.1127 32490.3 18 247.1478 3561.8 2 249.1639 40143 23 254.1025 13937.6 8 255.1739 3231.5 1 263.1639 3548.9 2 265.1584 5348 3 266.1024 36474.1 20 267.1746 13920.3 8 280.118 4812.8 2 281.1899 4299.5 2 283.1691 4057.5 2 289.195 7494.2 4 291.2107 5280.6 3 292.118 2612.8 1 293.1531 5709.3 3 299.2009 10041.8 5 303.2105 2739.8 1 304.1179 4030.7 2 306.1334 3187.9 1 307.2066 2583.6 1 310.1288 2626.2 1 311.1641 3753.4 2 317.2114 8461.2 4 321.2216 3306.4 1 322.1287 3219 1 331.2421 2711.5 1 332.1493 4316.8 2 346.1652 2796.3 1 349.2532 3870.3 2 362.1591 2818.4 1 386.1973 6765.6 3 394.2378 3885.6 2 407.2953 2824.6 1 413.2665 159182.3 91 414.27 162090.8 93 422.2325 19712.2 11 440.2435 41022.6 23 450.227 4325.6 2 458.2906 5372.6 3 465.2497 2680.8 1 466.2603 7526.7 4 468.2387 4369 2 472.2694 9318.4 5 476.2992 3042.6 1 479.2943 4259.6 2 482.2543 5696.2 3 484.2701 8056.5 4 486.2856 27318.4 15 488.3006 3379.4 1 494.2537 5039.3 2 498.2864 4563.5 2 500.2649 29964 17 502.3151 8114.2 4 504.296 37255.9 21 512.2647 6590.8 3 512.3013 3651.6 2 514.2803 16935 9 514.3171 4255.3 2 516.297 10573 6 526.2807 6907.8 3 530.3116 42930.1 24 532.2909 171869.3 98 544.291 7492.1 4 548.3223 144071.4 82 558.3067 102715.4 59 561.3574 2836.6 1 576.3173 305401 175 658.4117 9081.9 5 672.4323 19423.2 11 700.4215 110232.5 63 706.4673 4806.8 2 718.4322 392375.2188 225 736.4429 176773 101 750.4582 227347.7656 130 768.4691 1735371.4 999 786.4794 198871.8281 114 //