ACCESSION: MSBNK-MSSJ-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
//