MassBank Record: MSJ00133



 4,4'-Diaponeurosporene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 15 eV. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00133
RECORD_TITLE: 4,4'-Diaponeurosporene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 15 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 15 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: splash10-0zfv-0941200000-d2a47b7a10896633a19f PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 69.07 1807 93 81.07 2941 151 83.085 1112 57 93.07 5053 260 95.086 3431 177 105.07 3588 185 107.086 5138 265 109.101 10470 539 110.105 1130 58 119.085 9313 480 120.091 1269 65 121.101 6172 318 122.108 1391 72 123.117 3258 168 131.086 1523 78 133.101 8474 436 134.107 2126 109 135.117 7697 396 136.121 1320 68 143.086 4342 224 145.101 11350 585 146.106 1674 86 147.117 6833 352 148.122 1631 84 149.132 1477 76 155.086 1173 60 157.102 19230 990 158.106 3776 194 159.117 8911 459 160.122 2180 112 161.132 3736 192 169.101 3910 201 170.106 1029 53 171.117 8999 463 172.122 2501 129 173.133 8719 449 174.138 1141 59 175.148 6197 319 176.152 1398 72 183.117 4863 250 184.122 1168 60 185.133 9577 493 186.138 3026 156 187.148 6823 351 188.155 2101 108 189.163 1150 59 195.116 2103 108 197.132 6160 317 198.14 1720 89 199.148 16910 871 200.152 3225 166 201.163 4205 217 202.17 1110 57 203.179 1585 82 207.116 1788 92 209.132 5762 297 210.138 1717 88 211.148 7161 369 212.153 2815 145 213.163 2853 147 214.17 1004 52 216.187 3824 197 221.132 3644 188 223.148 4201 216 224.155 1528 79 225.164 3633 187 227.179 4097 211 228.184 1462 75 235.148 2563 132 237.164 2167 112 239.179 1648 85 241.195 18960 976 242.2 5025 259 249.164 2578 133 250.168 1024 53 251.179 2504 129 252.184 1094 56 253.194 2241 115 263.179 3042 157 264.186 2093 108 265.195 3162 163 266.2 1169 60 267.21 1495 77 277.194 3853 198 278.2 1378 71 291.209 1995 103 308.25 2955 152 310.265 3260 168 319.241 1639 84 323.272 1503 77 333.257 13610 701 334.263 4365 225 359.273 1137 59 366.83 1476 76 401.216 1813 93 401.26 1142 59 401.286 1547 80 401.319 14160 729 402.326 19410 999 403.229 4295 221 403.329 6843 352 404.334 1288 66 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)