MassBank Record: MSJ00126



 Echinenone; 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: MSJ00126
RECORD_TITLE: Echinenone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.28
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$NAME: Echinenone CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H54O CH$EXACT_MASS: 550.4175 CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C CH$IUPAC: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ CH$LINK: CHEMSPIDER 4444648 CH$LINK: INCHIKEY QXNWZXMBUKUYMD-QQGJMDNJSA-N CH$LINK: LIPIDBANK VCA0058 CH$LINK: PUBCHEM CID:5281236
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 551.4247
PK$SPLASH: splash10-053s-0940000000-5b6add3394f819098664 PK$NUM_PEAK: 128 PK$PEAK: m/z int. rel.int. 69.069 2115 89 81.07 2546 107 83.086 1336 56 93.07 3328 139 95.086 8289 347 105.07 5565 233 107.085 5383 226 109.101 6592 276 113.096 1884 79 119.085 14150 593 120.091 2453 103 121.065 1321 55 121.101 9782 410 123.117 5140 215 131.085 4005 168 132.091 1232 52 133.065 23830 999 133.101 10930 458 134.068 2577 108 134.106 1670 70 135.117 3278 137 137.096 3921 164 137.132 4001 168 139.111 8802 369 143.086 4687 196 144.092 1980 83 145.101 11420 478 146.105 2070 87 147.081 2273 95 147.117 10040 421 148.121 1283 54 149.132 2752 115 155.086 2204 92 156.093 1598 67 157.101 13300 557 158.107 3136 131 159.117 10120 424 160.12 1553 65 161.096 2205 92 161.132 5441 228 163.111 2144 90 163.148 2101 88 165.128 2021 85 169.101 4882 205 170.107 2023 85 171.117 10540 442 172.122 2687 113 173.096 1418 59 173.132 8499 356 174.137 1228 51 175.113 1295 54 175.148 5409 227 177.164 4772 200 181.101 1935 81 183.117 6703 281 184.122 2171 91 185.132 9766 409 186.137 2052 86 187.112 1434 60 187.147 5000 210 189.128 2053 86 189.164 3087 129 191.143 4728 198 193.102 1217 51 195.117 5658 237 196.123 2508 105 197.132 8892 373 198.137 2074 87 199.112 1242 52 199.148 6781 284 201.127 1617 68 201.163 2889 121 203.143 14050 589 203.178 2536 106 204.146 2640 111 205.158 2709 114 207.116 2708 113 208.123 1792 75 209.132 9866 413 210.137 2802 117 211.147 6395 268 212.154 1854 78 213.128 1648 69 213.162 3311 139 215.143 4391 184 215.178 2451 103 217.159 2142 90 221.131 4449 186 222.138 1353 57 223.147 5184 217 224.151 1471 62 225.163 4275 179 227.144 1753 73 227.179 2141 90 229.158 1501 63 233.133 1375 58 235.148 3424 143 237.163 3088 129 239.179 2970 124 241.195 2187 92 247.147 1600 67 249.163 2306 97 251.179 1960 82 253.196 1522 64 255.21 2948 124 257.189 1431 60 261.163 2387 100 263.178 3015 126 265.195 3088 129 267.211 2296 96 269.189 1683 71 269.225 1597 67 275.178 1970 83 277.194 2041 86 279.21 2163 91 281.19 1558 65 281.225 2100 88 283.204 1406 59 289.195 1778 74 291.211 1666 70 319.242 1410 59 321.256 1423 60 333.257 1923 81 334.263 1677 70 347.274 1406 59 551.425 8516 357 552.427 4225 177 553.458 3943 165 //

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