ACCESSION: MSBNK-MSSJ-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
//