MassBank Record: MSJ00134



 4,4'-Diaponeurosporene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00134
RECORD_TITLE: 4,4'-Diaponeurosporene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV.
DATE: 2019.02.26
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 to select 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$NAME: 4,4'-Diaponeurosporene CH$NAME: All-trans-4,4'-diaponeurosporene CH$COMPOUND_CLASS: Natural product; carotenoids, carotene CH$FORMULA: C30H42 CH$EXACT_MASS: 402.3287 CH$SMILES: CC(=CCC/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$IUPAC: InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ CH$LINK: CHEMSPIDER 4947753 CH$LINK: INCHIKEY FPSYVUBUILNSRF-MQMKOTMBSA-N CH$LINK: LIPIDBANK VCA1050 CH$LINK: PUBCHEM CID:6443791
AC$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 20 V AC$MASS_SPECTROMETRY: CONE_VOLTAGE 5 V AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer. AC$CHROMATOGRAPHY: FLOW_GRADIENT Methanol-CH3CN (35:65) as a mobile phase at a flow rate of 0.4 mL/min.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$FOCUSED_ION: PRECURSOR_M/Z 403.3359
PK$SPLASH: splash10-0a4j-0920000000-cbce5cf882b009a0f1c8 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 69.07 3639 124 81.07 3789 129 83.085 1729 59 91.055 1377 47 93.07 12990 442 94.074 1410 48 95.086 6438 219 105.07 9309 317 107.086 11580 394 108.09 1426 48 109.102 16880 574 110.104 1737 59 119.086 17400 592 120.09 2264 77 121.102 8353 284 123.117 2416 82 131.086 5341 182 132.092 1303 44 133.102 17990 612 134.107 3004 102 135.117 9479 322 143.086 8707 296 144.091 1951 66 145.102 24320 827 146.106 3342 114 147.117 9473 322 149.132 1438 49 155.086 2479 84 156.094 2145 73 157.102 29320 999 158.107 6053 206 159.117 13080 445 160.122 2117 72 161.132 3291 112 169.102 8040 273 170.108 2905 99 171.118 13850 471 172.123 4356 148 173.133 9399 320 174.138 1489 51 175.149 5952 202 181.101 2098 71 183.118 7998 272 184.123 2517 86 185.133 10280 350 186.139 2438 83 187.149 6596 224 188.154 1396 47 193.102 1739 59 195.116 4311 147 196.124 2298 78 197.133 7277 247 198.138 2316 79 199.149 16060 546 200.152 3047 104 201.165 2622 89 207.118 2588 88 208.125 1464 50 209.133 8231 280 210.138 2405 82 211.149 7341 250 212.154 2136 73 213.163 2490 85 221.133 5191 176 222.137 1794 61 223.149 5082 173 224.154 1547 53 225.164 3999 136 227.18 2264 77 235.149 3547 121 236.154 1609 55 237.165 2954 100 239.18 1718 58 241.196 5074 173 242.2 1440 49 247.147 1227 42 249.164 4756 162 250.171 1435 49 251.181 1988 68 253.196 1615 55 263.179 2788 95 264.186 2996 102 265.194 3017 103 269 1193 41 277.196 3377 115 291.211 1438 49 319.24 1249 42 332.25 1251 43 333.258 3691 125 334.262 1318 45 345.258 1179 40 366.832 1563 53 401.214 1338 45 401.321 9010 306 402.326 6272 213 403.23 4142 141 //

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