MassBank Record: EQ280703



 FK-506; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ280703
RECORD_TITLE: FK-506; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-053r-2920000000-c56cbaadc946c4546adf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.08 57.0335 C3H5O+ 1 57.0335 0.33 57.0699 C4H9+ 1 57.0699 0.06 59.0491 C3H7O+ 1 59.0491 -0.19 65.0386 C5H5+ 1 65.0386 0.36 67.0542 C5H7+ 1 67.0542 0.35 69.0335 C4H5O+ 1 69.0335 0.13 69.0699 C5H9+ 1 69.0699 0.19 70.0652 C4H8N+ 1 70.0651 0.63 71.0127 C3H3O2+ 1 71.0128 -0.08 71.0491 C4H7O+ 1 71.0491 0.12 73.0283 C3H5O2+ 1 73.0284 -0.9 75.044 C3H7O2+ 1 75.0441 -0.21 77.0384 C6H5+ 1 77.0386 -1.9 79.0542 C6H7+ 1 79.0542 0.04 80.0494 C5H6N+ 1 80.0495 -1.44 81.0335 C5H5O+ 1 81.0335 0.23 81.0699 C6H9+ 1 81.0699 0.41 82.0651 C5H8N+ 1 82.0651 -0.07 83.0491 C5H7O+ 1 83.0491 -0.14 83.0855 C6H11+ 1 83.0855 0.04 84.0808 C5H10N+ 1 84.0808 0.65 85.0284 C4H5O2+ 1 85.0284 0.05 85.0648 C5H9O+ 1 85.0648 0.34 91.0543 C7H7+ 1 91.0542 0.59 93.07 C7H9+ 1 93.0699 0.79 95.0492 C6H7O+ 1 95.0491 0.62 95.0856 C7H11+ 1 95.0855 0.66 97.0649 C6H9O+ 1 97.0648 0.81 97.1013 C7H13+ 1 97.1012 1.47 99.0441 C5H7O2+ 1 99.0441 0.55 99.0805 C6H11O+ 1 99.0804 0.79 101.0597 C5H9O2+ 1 101.0597 0.34 103.0541 C8H7+ 1 103.0542 -0.94 105.0448 C6H5N2+ 1 105.0447 0.91 105.0699 C8H9+ 1 105.0699 0.6 107.0491 C7H7O+ 1 107.0491 0.08 107.0856 C8H11+ 1 107.0855 0.4 109.0285 C6H5O2+ 1 109.0284 0.68 109.0649 C7H9O+ 1 109.0648 0.63 109.1012 C8H13+ 1 109.1012 0.49 110.0601 C6H8NO+ 1 110.06 0.36 111.0442 C6H7O2+ 1 111.0441 1.03 111.0805 C7H11O+ 1 111.0804 0.35 112.0758 C6H10NO+ 1 112.0757 0.71 113.0598 C6H9O2+ 1 113.0597 0.83 115.0542 C9H7+ 1 115.0542 -0.41 116.0621 C9H8+ 1 116.0621 0.67 117.07 C9H9+ 1 117.0699 0.63 119.049 C8H7O+ 1 119.0491 -0.77 119.0856 C9H11+ 1 119.0855 0.87 121.0649 C8H9O+ 1 121.0648 0.73 121.1012 C9H13+ 1 121.1012 0.52 123.0441 C7H7O2+ 1 123.0441 0.6 123.0805 C8H11O+ 1 123.0804 0.23 123.1169 C9H15+ 1 123.1168 0.51 125.0597 C7H9O2+ 1 125.0597 0.19 125.0964 C8H13O+ 1 125.0961 2.23 127.039 C6H7O3+ 1 127.039 0 127.0755 C7H11O2+ 1 127.0754 1.21 128.0622 C10H8+ 1 128.0621 0.92 128.0707 C6H10NO2+ 1 128.0706 0.43 129.0699 C10H9+ 1 129.0699 0.34 130.0864 C6H12NO2+ 1 130.0863 0.73 131.0856 C10H11+ 1 131.0855 0.71 133.0648 C9H9O+ 1 133.0648 0.37 133.1013 C10H13+ 1 133.1012 0.62 135.0442 C8H7O2+ 1 135.0441 0.77 135.0805 C9H11O+ 1 135.0804 0.36 135.1169 C10H15+ 1 135.1168 0.24 136.1122 C9H14N+ 1 136.1121 0.69 137.0598 C8H9O2+ 1 137.0597 0.83 137.0963 C9H13O+ 1 137.0961 1.23 137.1324 C10H17+ 1 137.1325 -0.42 138.0551 C7H8NO2+ 1 138.055 1.34 139.039 C7H7O3+ 1 139.039 -0.08 139.0754 C8H11O2+ 1 139.0754 0.53 139.1117 C9H15O+ 1 139.1117 -0.37 140.0704 C7H10NO2+ 1 140.0706 -1.39 141.0547 C7H9O3+ 1 141.0546 0.63 141.0698 C11H9+ 1 141.0699 -0.61 141.0909 C8H13O2+ 1 141.091 -0.75 142.0778 C11H10+ 1 142.0777 0.76 143.0856 C11H11+ 1 143.0855 0.79 144.0934 C11H12+ 1 144.0934 0.68 145.0651 C10H9O+ 1 145.0648 1.92 145.1013 C11H13+ 1 145.1012 0.64 146.0727 C10H10O+ 1 146.0726 0.37 147.0805 C10H11O+ 1 147.0804 0.53 147.1169 C11H15+ 1 147.1168 0.5 148.0882 C10H12O+ 1 148.0883 -0.52 148.1121 C10H14N+ 1 148.1121 -0.04 149.0598 C9H9O2+ 1 149.0597 0.5 149.0962 C10H13O+ 1 149.0961 0.8 149.1325 C11H17+ 1 149.1325 -0.11 150.0914 C9H12NO+ 1 150.0913 0.6 151.0391 C8H7O3+ 1 151.039 0.59 151.0754 C9H11O2+ 1 151.0754 0.49 151.1118 C10H15O+ 1 151.1117 0.39 152.1071 C9H14NO+ 1 152.107 0.65 153.0547 C8H9O3+ 1 153.0546 0.45 153.0698 C12H9+ 1 153.0699 -0.24 153.0913 C9H13O2+ 1 153.091 1.72 154.0778 C12H10+ 1 154.0777 0.9 155.0339 C7H7O4+ 1 155.0339 -0.1 155.0856 C12H11+ 1 155.0855 0.54 156.0656 C7H10NO3+ 1 156.0655 0.64 156.0935 C12H12+ 1 156.0934 0.95 157.0648 C11H9O+ 1 157.0648 0.12 157.1013 C12H13+ 1 157.1012 0.59 158.0728 C11H10O+ 1 158.0726 1.04 158.1093 C12H14+ 1 158.109 1.76 159.0805 C11H11O+ 1 159.0804 0.18 159.1169 C12H15+ 1 159.1168 0.46 160.0883 C11H12O+ 1 160.0883 0.4 160.1248 C12H16+ 1 160.1247 1.05 161.0962 C11H13O+ 1 161.0961 0.43 161.1325 C12H17+ 1 161.1325 0.39 163.0755 C10H11O2+ 1 163.0754 0.82 163.1118 C11H15O+ 1 163.1117 0.42 163.1481 C12H19+ 1 163.1481 -0.47 164.107 C10H14NO+ 1 164.107 0.18 165.0548 C9H9O3+ 1 165.0546 1.03 165.0699 C13H9+ 1 165.0699 0.2 165.0913 C10H13O2+ 1 165.091 1.78 165.1273 C11H17O+ 1 165.1274 -0.55 166.0779 C13H10+ 1 166.0777 1.25 167.0703 C9H11O3+ 1 167.0703 0.06 167.0855 C13H11+ 1 167.0855 0.08 168.0933 C13H12+ 1 168.0934 -0.25 168.1013 C9H14NO2+ 1 168.1019 -3.78 168.1382 C10H18NO+ 1 168.1383 -0.72 169.0493 C8H9O4+ 1 169.0495 -1.57 169.1012 C13H13+ 1 169.1012 0.31 170.1091 C13H14+ 1 170.109 0.46 171.0805 C12H11O+ 1 171.0804 0.52 171.1169 C13H15+ 1 171.1168 0.49 172.0881 C12H12O+ 1 172.0883 -1.26 172.1249 C13H16+ 1 172.1247 1.21 173.0962 C12H13O+ 1 173.0961 0.74 173.1326 C13H17+ 1 173.1325 0.88 174.1038 C12H14O+ 1 174.1039 -0.55 175.0755 C11H11O2+ 1 175.0754 0.77 175.1119 C12H15O+ 1 175.1117 0.68 175.1481 C13H19+ 1 175.1481 -0.33 176.107 C11H14NO+ 1 176.107 -0.06 177.0546 C10H9O3+ 1 177.0546 0 177.0912 C11H13O2+ 1 177.091 0.98 177.1275 C12H17O+ 1 177.1274 0.56 178.0781 C14H10+ 1 178.0777 2.18 178.0865 C10H12NO2+ 1 178.0863 1.26 179.0701 C10H11O3+ 1 179.0703 -0.84 179.0856 C14H11+ 1 179.0855 0.46 179.1067 C11H15O2+ 1 179.1067 0.47 179.1429 C12H19O+ 1 179.143 -0.68 180.0935 C14H12+ 1 180.0934 0.77 180.1018 C10H14NO2+ 1 180.1019 -0.42 181.0857 C10H13O3+ 1 181.0859 -1.44 181.1013 C14H13+ 1 181.1012 0.96 181.1217 C11H17O2+ 1 181.1223 -3.4 182.109 C14H14+ 1 182.109 -0.12 182.1172 C10H16NO2+ 1 182.1176 -2.01 183.0651 C9H11O4+ 1 183.0652 -0.36 183.0805 C13H11O+ 1 183.0804 0.37 183.1169 C14H15+ 1 183.1168 0.62 184.0886 C13H12O+ 1 184.0883 1.76 184.125 C14H16+ 1 184.1247 1.84 185.0962 C13H13O+ 1 185.0961 0.48 185.1326 C14H17+ 1 185.1325 0.61 186.1037 C13H14O+ 1 186.1039 -1.16 186.1401 C14H18+ 1 186.1403 -0.87 187.06 C8H11O5+ 1 187.0601 -0.53 187.0753 C12H11O2+ 1 187.0754 -0.03 187.1119 C13H15O+ 1 187.1117 0.58 187.1483 C14H19+ 1 187.1481 0.82 188.1194 C13H16O+ 1 188.1196 -0.99 189.091 C12H13O2+ 1 189.091 0.02 189.1275 C13H17O+ 1 189.1274 0.47 190.1225 C12H16NO+ 1 190.1226 -0.53 191.0703 C11H11O3+ 1 191.0703 0.26 191.1068 C12H15O2+ 1 191.1067 0.54 191.1433 C13H19O+ 1 191.143 1.56 192.094 C15H12+ 1 192.0934 3.32 192.1019 C11H14NO2+ 1 192.1019 0.13 193.0859 C11H13O3+ 1 193.0859 -0.06 193.1013 C15H13+ 1 193.1012 0.9 194.1088 C15H14+ 1 194.109 -0.99 195.0658 C10H11O4+ 1 195.0652 3.15 195.117 C15H15+ 1 195.1168 0.63 196.088 C14H12O+ 1 196.0883 -1.21 196.0967 C10H14NO3+ 1 196.0968 -0.76 196.1246 C15H16+ 1 196.1247 -0.32 196.1333 C11H18NO2+ 1 196.1332 0.64 197.0807 C10H13O4+ 1 197.0808 -0.48 197.0961 C14H13O+ 1 197.0961 -0.01 197.1326 C15H17+ 1 197.1325 0.42 198.1041 C14H14O+ 1 198.1039 0.93 199.0755 C13H11O2+ 1 199.0754 0.77 199.112 C14H15O+ 1 199.1117 1.25 199.1482 C15H19+ 1 199.1481 0.62 200.1195 C14H16O+ 1 200.1196 -0.18 201.0912 C13H13O2+ 1 201.091 0.96 201.1275 C14H17O+ 1 201.1274 0.69 201.1638 C15H21+ 1 201.1638 0.01 203.1067 C13H15O2+ 1 203.1067 0.36 203.1433 C14H19O+ 1 203.143 1.17 204.102 C12H14NO2+ 1 204.1019 0.46 205.0858 C12H13O3+ 1 205.0859 -0.34 205.1011 C16H13+ 1 205.1012 -0.28 205.1223 C13H17O2+ 1 205.1223 -0.18 205.1587 C14H21O+ 1 205.1587 0.24 206.1089 C16H14+ 1 206.109 -0.64 206.1177 C12H16NO2+ 1 206.1176 0.65 207.1013 C12H15O3+ 1 207.1016 -1.5 207.1169 C16H15+ 1 207.1168 0.45 207.138 C13H19O2+ 1 207.138 0.31 208.0886 C15H12O+ 1 208.0883 1.65 208.0971 C11H14NO3+ 1 208.0968 1.2 208.125 C16H16+ 1 208.1247 1.72 209.0962 C15H13O+ 1 209.0961 0.57 209.1326 C16H17+ 1 209.1325 0.78 210.1039 C15H14O+ 1 210.1039 0.11 210.1126 C11H16NO3+ 1 210.1125 0.48 210.1405 C16H18+ 1 210.1403 1.13 211.112 C15H15O+ 1 211.1117 1.03 211.1482 C16H19+ 1 211.1481 0.35 212.1196 C15H16O+ 1 212.1196 0.16 213.091 C14H13O2+ 1 213.091 -0.08 213.1276 C15H17O+ 1 213.1274 0.79 213.1636 C16H21+ 1 213.1638 -0.88 214.1356 C15H18O+ 1 214.1352 1.98 215.1069 C14H15O2+ 1 215.1067 1.32 215.1432 C15H19O+ 1 215.143 0.83 217.0859 C13H13O3+ 1 217.0859 0.09 217.101 C17H13+ 1 217.1012 -0.58 217.1225 C14H17O2+ 1 217.1223 0.98 217.1588 C15H21O+ 1 217.1587 0.45 218.1087 C17H14+ 1 218.109 -1.61 218.1177 C13H16NO2+ 1 218.1176 0.85 218.1667 C15H22O+ 1 218.1665 0.93 219.1015 C13H15O3+ 1 219.1016 -0.28 219.1173 C17H15+ 1 219.1168 2.16 219.1378 C14H19O2+ 1 219.138 -0.85 220.097 C12H14NO3+ 1 220.0968 1 220.1249 C17H16+ 1 220.1247 1.26 221.0963 C16H13O+ 1 221.0961 1.12 221.1325 C17H17+ 1 221.1325 -0.03 221.1539 C14H21O2+ 1 221.1536 1.46 222.1033 C16H14O+ 1 222.1039 -2.91 222.1125 C12H16NO3+ 1 222.1125 0.14 222.1406 C17H18+ 1 222.1403 1.3 223.1119 C16H15O+ 1 223.1117 0.53 223.148 C17H19+ 1 223.1481 -0.39 224.1191 C16H16O+ 1 224.1196 -2.22 224.1283 C12H18NO3+ 1 224.1281 0.8 225.0906 C15H13O2+ 1 225.091 -1.89 225.1275 C16H17O+ 1 225.1274 0.57 225.1641 C17H21+ 1 225.1638 1.61 226.1082 C11H16NO4+ 1 226.1074 3.7 226.1354 C16H18O+ 1 226.1352 0.72 227.107 C15H15O2+ 1 227.1067 1.65 227.1432 C16H19O+ 1 227.143 0.57 227.1795 C17H23+ 1 227.1794 0.36 228.1502 C16H20O+ 1 228.1509 -2.92 229.1224 C15H17O2+ 1 229.1223 0.37 229.1589 C16H21O+ 1 229.1587 0.78 231.1166 C18H15+ 1 231.1168 -1.03 231.138 C15H19O2+ 1 231.138 0.28 232.1244 C18H16+ 1 232.1247 -1.26 232.1341 C14H18NO2+ 1 232.1332 3.9 233.1166 C14H17O3+ 1 233.1172 -2.79 233.1324 C18H17+ 1 233.1325 -0.29 233.1534 C15H21O2+ 1 233.1536 -0.8 234.1128 C13H16NO3+ 1 234.1125 1.28 234.1401 C18H18+ 1 234.1403 -0.82 235.1116 C17H15O+ 1 235.1117 -0.73 235.1484 C18H19+ 1 235.1481 1.03 236.092 C12H14NO4+ 1 236.0917 1.08 236.1284 C13H18NO3+ 1 236.1281 1.36 237.0912 C16H13O2+ 1 237.091 0.86 237.1274 C17H17O+ 1 237.1274 0.12 237.1638 C18H21+ 1 237.1638 0.1 238.1075 C12H16NO4+ 1 238.1074 0.36 239.1069 C16H15O2+ 1 239.1067 1.15 239.1435 C17H19O+ 1 239.143 1.87 239.1793 C18H23+ 1 239.1794 -0.57 240.1508 C17H20O+ 1 240.1509 -0.19 241.1225 C16H17O2+ 1 241.1223 0.93 241.1591 C17H21O+ 1 241.1587 1.49 243.1378 C16H19O2+ 1 243.138 -0.85 243.1741 C17H23O+ 1 243.1743 -0.95 245.097 C18H13O+ 1 245.0961 3.63 245.1321 C19H17+ 1 245.1325 -1.7 245.1537 C16H21O2+ 1 245.1536 0.55 246.1124 C14H16NO3+ 1 246.1125 -0.32 247.1481 C19H19+ 1 247.1481 0.01 248.1282 C14H18NO3+ 1 248.1281 0.16 249.1273 C18H17O+ 1 249.1274 -0.41 249.1639 C19H21+ 1 249.1638 0.53 250.1069 C13H16NO4+ 1 250.1074 -2.1 250.1349 C18H18O+ 1 250.1352 -1.11 251.1067 C17H15O2+ 1 251.1067 -0.02 251.1433 C18H19O+ 1 251.143 1.15 251.179 C19H23+ 1 251.1794 -1.78 252.1139 C17H16O2+ 1 252.1145 -2.11 253.1219 C17H17O2+ 1 253.1223 -1.49 253.1585 C18H21O+ 1 253.1587 -0.92 254.1021 C12H16NO5+ 1 254.1023 -0.63 255.1379 C17H19O2+ 1 255.138 -0.14 255.1744 C18H23O+ 1 255.1743 0.07 257.117 C16H17O3+ 1 257.1172 -0.82 257.1313 C20H17+ 1 257.1325 -4.73 257.1531 C17H21O2+ 1 257.1536 -1.81 257.1901 C18H25O+ 1 257.19 0.42 259.1478 C20H19+ 1 259.1481 -1.38 259.1698 C17H23O2+ 1 259.1693 2.25 261.1643 C20H21+ 1 261.1638 1.96 262.1072 C14H16NO4+ 1 262.1074 -0.74 263.1432 C19H19O+ 1 263.143 0.75 263.1796 C20H23+ 1 263.1794 0.47 265.159 C19H21O+ 1 265.1587 1.01 265.1948 C20H25+ 1 265.1951 -0.89 266.1028 C13H16NO5+ 1 266.1023 1.77 267.1381 C18H19O2+ 1 267.138 0.73 267.1746 C19H23O+ 1 267.1743 0.89 269.1532 C18H21O2+ 1 269.1536 -1.51 269.1895 C19H25O+ 1 269.19 -1.68 273.1635 C21H21+ 1 273.1638 -1.16 275.1422 C20H19O+ 1 275.143 -2.99 277.1227 C19H17O2+ 1 277.1223 1.28 277.1584 C20H21O+ 1 277.1587 -1.16 278.102 C14H16NO5+ 1 278.1023 -1.08 279.1739 C20H23O+ 1 279.1743 -1.55 281.1899 C20H25O+ 1 281.19 -0.22 283.1698 C19H23O2+ 1 283.1693 1.78 285.1846 C19H25O2+ 1 285.1849 -1.18 286.1436 C17H20NO3+ 1 286.1438 -0.66 289.1573 C21H21O+ 1 289.1587 -4.85 289.1947 C22H25+ 1 289.1951 -1.48 291.1737 C21H23O+ 1 291.1743 -2.27 293.1542 C20H21O2+ 1 293.1536 2.09 293.1894 C21H25O+ 1 293.19 -1.92 295.168 C20H23O2+ 1 295.1693 -4.12 297.1846 C20H25O2+ 1 297.1849 -1.06 299.2001 C20H27O2+ 1 299.2006 -1.43 304.1189 C16H18NO5+ 1 304.1179 3.13 304.1544 C17H22NO4+ 1 304.1543 0.18 306.1326 C16H20NO5+ 1 306.1336 -3.17 307.2054 C22H27O+ 1 307.2056 -0.72 309.1843 C21H25O2+ 1 309.1849 -1.93 311.1641 C20H23O3+ 1 311.1642 -0.2 313.2153 C21H29O2+ 1 313.2162 -2.83 315.1948 C20H27O3+ 1 315.1955 -2 319.1686 C22H23O2+ 1 319.1693 -2.12 327.1958 C21H27O3+ 1 327.1955 1.13 329.1749 C20H25O4+ 1 329.1747 0.62 332.1491 C18H22NO5+ 1 332.1492 -0.36 337.1795 C22H25O3+ 1 337.1798 -0.83 355.1904 C22H27O4+ 1 355.1904 -0.02 PK$NUM_PEAK: 359 PK$PEAK: m/z int. rel.int. 56.0495 8521.3 26 57.0335 2981 9 57.0699 1525.7 4 59.0491 4132.6 12 65.0386 6198.1 19 67.0542 46749 144 69.0335 65965.9 203 69.0699 19454.9 59 70.0652 711.3 2 71.0127 5297.8 16 71.0491 16449.3 50 73.0283 1126.7 3 75.044 1240 3 77.0384 1406.4 4 79.0542 63350.1 195 80.0494 628 1 81.0335 3640.7 11 81.0699 60034.5 185 82.0651 7228.4 22 83.0491 19243.4 59 83.0855 3761.9 11 84.0808 323936.5 999 85.0284 2897.6 8 85.0648 41798.2 128 91.0543 67520.5 208 93.07 103443.1 319 95.0492 50673.2 156 95.0856 68017.8 209 97.0649 25044.6 77 97.1013 1439.9 4 99.0441 4030.5 12 99.0805 6225.8 19 101.0597 2487.9 7 103.0541 1321.4 4 105.0448 4305.9 13 105.0699 85774.6 264 107.0491 11935.3 36 107.0856 120770 372 109.0285 196863.6 607 109.0649 48558.3 149 109.1012 26506.2 81 110.0601 24254.8 74 111.0442 8802.5 27 111.0805 44771.3 138 112.0758 1343.7 4 113.0598 6030.1 18 115.0542 6816.5 21 116.0621 851.5 2 117.07 24331.6 75 119.049 4993.2 15 119.0856 99595.3 307 121.0649 36943.3 113 121.1012 36030.6 111 123.0441 22329.3 68 123.0805 27489.6 84 123.1169 2967.6 9 125.0597 15284.4 47 125.0964 6940.4 21 127.039 3445.9 10 127.0755 2917.9 8 128.0622 9204.9 28 128.0707 116282.4 358 129.0699 34486.1 106 130.0864 105331 324 131.0856 60513.4 186 133.0648 12110.7 37 133.1013 64707 199 135.0442 11226.2 34 135.0805 35661.6 109 135.1169 34373 106 136.1122 7969.3 24 137.0598 18041 55 137.0963 12710.5 39 137.1324 3951.5 12 138.0551 818.5 2 139.039 8622.8 26 139.0754 5872.5 18 139.1117 1477 4 140.0704 1362.5 4 141.0547 2727.8 8 141.0698 8437.3 26 141.0909 2450.9 7 142.0778 10969.8 33 143.0856 93619.9 288 144.0934 5914.4 18 145.0651 8031.1 24 145.1013 87568.3 270 146.0727 777.9 2 147.0805 40310.4 124 147.1169 34231.8 105 148.0882 1300.3 4 148.1121 685.7 2 149.0598 16796.6 51 149.0962 25741 79 149.1325 4138 12 150.0914 2562.2 7 151.0391 5017 15 151.0754 9418.1 29 151.1118 8651.8 26 152.1071 53661.6 165 153.0547 17117.5 52 153.0698 4365.6 13 153.0913 2605.6 8 154.0778 1509.1 4 155.0339 2915 8 155.0856 18287.8 56 156.0656 2574.2 7 156.0935 25874.1 79 157.0648 6849.1 21 157.1013 64494.9 198 158.0728 748.2 2 158.1093 4796.9 14 159.0805 17027.5 52 159.1169 55711.9 171 160.0883 2632.6 8 160.1248 1524.5 4 161.0962 38175.5 117 161.1325 53905.3 166 163.0755 10313.9 31 163.1118 28833.6 88 163.1481 3467.3 10 164.107 4305.3 13 165.0548 8043.6 24 165.0699 4876 15 165.0913 5256.7 16 165.1273 1572.3 4 166.0779 987.6 3 167.0703 3934.3 12 167.0855 5849.3 18 168.0933 7494.6 23 168.1013 2183.7 6 168.1382 1606.4 4 169.0493 3189.1 9 169.1012 29545.9 91 170.1091 7579.8 23 171.0805 13428.4 41 171.1169 117400.1 362 172.0881 3019.3 9 172.1249 2899.7 8 173.0962 23130.4 71 173.1326 32679 100 174.1038 1370.8 4 175.0755 25084.9 77 175.1119 18813.4 58 175.1481 9189.1 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199.1482 18007.3 55 200.1195 1531.7 4 201.0912 5815.1 17 201.1275 23559.2 72 201.1638 3356.2 10 203.1067 5247.3 16 203.1433 31947.7 98 204.102 1008.5 3 205.0858 2643.2 8 205.1011 3807.5 11 205.1223 3525.8 10 205.1587 1390 4 206.1089 3451 10 206.1177 8626.4 26 207.1013 1387 4 207.1169 15877.8 48 207.138 4079.3 12 208.0886 1330.3 4 208.0971 20593.3 63 208.125 7600.5 23 209.0962 5846.4 18 209.1326 16516.2 50 210.1039 2542.9 7 210.1126 11038.9 34 210.1405 2514.1 7 211.112 19793.6 61 211.1482 12675.4 39 212.1196 4489.4 13 213.091 4312.6 13 213.1276 30266.6 93 213.1636 5065.6 15 214.1356 3066.2 9 215.1069 7060.2 21 215.1432 13573.6 41 217.0859 1277.2 3 217.101 1216.2 3 217.1225 3779.1 11 217.1588 6829.9 21 218.1087 2623.5 8 218.1177 2633.8 8 218.1667 2492 7 219.1015 1065.8 3 219.1173 6599.3 20 219.1378 1465.8 4 220.097 30244.5 93 220.1249 2516.8 7 221.0963 1492.3 4 221.1325 11158.7 34 221.1539 7540.3 23 222.1033 1050.1 3 222.1125 2728.7 8 222.1406 5654.5 17 223.1119 10852.4 33 223.148 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