MassBank Record: MSJ00107



 3-Hydroxy-4-ketoyotulene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00107
RECORD_TITLE: 3-Hydroxy-4-ketoyotulene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.18
AUTHORS: , Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
LICENSE: CC BY
COPYRIGHT: Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
PUBLICATION: Takashi Maoka, Structural studies of carotenoids in plants, animals, and food products, in Chapter 7, Carotenoids Nutrition, Analysis and Technology, Edited by Agnieska Kaezor and Malgorzata Baranska, Wiley Blackwell, UK, pp. 103-129, (2016).
COMMENT: Window width for selecting the precursor ion was 3 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: 3-Hydroxy-4-ketotorulene CH$NAME: 3-Hydroxy-3',4'-didehydro-beta,psi-caroten-4-one CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H52O2 CH$EXACT_MASS: 564.3967 CH$SMILES: CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C CH$IUPAC: InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+ CH$LINK: INCHIKEY JQSLJBXSPJMQQS-ZGZGHAEGSA-N CH$LINK: PUBCHEM CID:87443980
AC$INSTRUMENT: Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA). AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 V AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer AC$CHROMATOGRAPHY: FLOW_GRADIENT A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 565.4046
PK$SPLASH: splash10-014i-0941020000-7a47d0f644d03225812d PK$NUM_PEAK: 288 PK$PEAK: m/z int. rel.int. 67.05 1031 11 69.066 1941 21 79.05 1025 11 81.066 5022 55 83.081 1876 21 91.05 3522 39 93.066 9535 105 95.082 6164 68 97.061 922 10 105.066 13550 149 106.068 1233 14 107.081 16180 178 108.086 1665 18 109.06 1189 13 109.097 21990 242 110.101 2642 29 111.076 3306 36 117.065 3021 33 119.081 37140 409 120.085 4776 53 121.097 13140 145 122.1 1587 17 123.076 1556 17 123.112 4114 45 125.092 2924 32 128.057 1192 13 129.065 3300 36 130.072 1557 17 131.082 11660 128 132.086 3238 36 133.06 2300 25 133.097 21420 236 134.1 2671 29 135.076 5874 65 135.112 16520 182 136.117 1766 19 137.092 6176 68 137.127 1190 13 141.065 1223 13 142.073 4492 49 143.081 14540 160 144.087 5253 58 145.097 34940 384 146.101 5912 65 147.076 1918 21 147.113 35340 389 148.116 5363 59 149.092 2623 29 149.127 3471 38 151.071 1052 12 151.108 2315 25 153.086 1888 21 155.081 5742 63 155.102 2967 33 156.089 7612 84 157.097 33100 364 158.102 7318 80 159.076 3108 34 159.113 20620 227 160.117 4222 46 161.092 2717 30 161.128 10580 116 162.132 1398 15 163.107 2283 25 163.142 983 11 166.073 992 11 167.081 3022 33 168.089 2709 30 169.097 16240 179 170.103 5717 63 171.112 22370 246 172.118 5606 62 173.092 2518 28 173.128 19830 218 174.099 1349 15 174.132 3102 34 175.106 2139 24 175.143 6431 71 177.122 1521 17 179.081 3905 43 180.088 2180 24 181.097 7331 81 181.119 1757 19 182.103 5011 55 183.112 18990 209 184.119 5026 55 185.092 1228 14 185.128 12270 135 186.1 1096 12 186.134 2589 28 187.107 1841 20 187.144 15100 166 188.147 2666 29 189.123 5018 55 189.159 1520 17 191.137 1563 17 192.089 1646 18 193.097 5192 57 194.104 5473 60 195.112 14310 157 196.119 5637 62 197.093 932 10 197.128 18400 202 198.134 4645 51 199.108 1579 17 199.144 13260 146 200.147 2585 28 201.123 5395 59 201.16 5786 64 202.162 1427 16 203.139 2887 32 205.097 950 10 205.154 1127 12 206.104 2859 31 207.112 9055 100 207.136 990 11 208.119 5838 64 209.128 19240 212 210.134 6874 76 211.107 1057 12 211.144 11780 130 212.147 3007 33 213.122 1968 22 213.16 5570 61 214.163 1049 12 215.139 2854 31 215.175 1065 12 218.104 1094 12 219.113 2591 29 219.134 1949 21 220.12 3316 36 221.128 12580 138 221.152 2817 31 222.135 5140 57 223.107 933 10 223.144 11400 125 224.149 3910 43 225.126 1689 19 225.159 6412 71 226.166 1522 17 227.137 1144 13 227.176 3766 41 229.154 1119 12 231.113 2382 26 232.119 2145 24 233.128 6295 69 234.135 3546 39 235.143 8702 96 236.149 2798 31 237.159 7807 86 238.164 2138 24 239.14 1653 18 239.175 4271 47 240.179 1383 15 241.153 1229 14 241.19 1983 22 244.12 1184 13 245.128 3638 40 246.135 2983 33 247.144 6532 72 248.149 2560 28 249.159 6740 74 250.165 2094 23 251.175 6572 72 252.18 2403 26 253.191 4932 54 254.195 1407 15 255.171 1442 16 255.207 1406 15 257.129 1539 17 258.135 2269 25 259.143 3936 43 260.15 3347 37 261.159 6069 67 262.165 2790 31 263.175 5971 66 264.179 2162 24 265.191 5624 62 266.195 1877 21 267.171 1120 12 267.206 2333 26 268.211 990 11 269.186 1360 15 271.143 1880 21 272.151 1488 16 273.159 4026 44 273.183 970 11 274.167 3061 34 275.175 7009 77 276.18 2303 25 277.19 4602 51 278.194 1487 16 279.171 934 10 279.207 3011 33 281.185 1586 17 284.152 1369 15 285.159 2098 23 285.181 1911 21 286.167 1578 17 287.177 4564 50 287.2 1164 13 288.18 2104 23 289.191 4765 52 290.197 1640 18 291.205 2962 33 293.185 1223 13 293.221 1160 13 297.161 1013 11 297.18 1186 13 298.171 1031 11 299.172 1358 15 299.194 3671 40 300.179 1076 12 301.191 3002 33 302.196 1442 16 303.205 2814 31 304.212 1112 12 305.222 947 10 311.175 934 10 311.198 1037 11 312.188 1004 11 313.191 1873 21 314.196 997 11 315.207 3041 33 316.213 946 10 317.222 2317 25 318.227 994 11 319.239 2229 25 327.205 1765 19 328.214 1268 14 329.223 1945 21 330.227 1109 12 331.24 2718 30 332.243 2149 24 333.253 1486 16 337.21 1008 11 339.209 1033 11 341.225 2872 32 342.23 1135 12 343.238 2895 32 344.244 1188 13 345.252 3826 42 346.257 1375 15 347.267 1210 13 351.227 1227 13 353.238 1947 21 355.239 1981 22 357.253 3224 35 358.261 2541 28 359.267 1562 17 365.243 2116 23 366.248 1405 15 367.25 1287 14 377.245 1504 17 383.269 1116 12 385.283 1178 13 397.285 4223 46 398.291 1998 22 409.288 1293 14 411.3 2047 23 417.276 2389 26 419.29 1602 18 429.275 1383 15 431.288 2005 22 443.291 1896 21 458.311 929 10 459.324 1077 12 472.33 3677 40 473.332 2545 28 474.337 1003 11 485.342 1457 16 491.33 1452 16 496.327 1094 12 497.335 1184 13 509.339 4038 44 510.344 1413 16 519.399 1152 13 547.392 6602 73 548.395 3028 33 549.39 1184 13 564.394 13770 151 565.404 90950 999 566.216 2179 24 566.408 46350 510 567.412 12790 141 568.184 1013 11 568.415 2029 22 568.468 1301 14 //

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