ACCESSION: MSBNK-MSSJ-MSJ00132
RECORD_TITLE: 4,4'-Diaponeurosporene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-0udi-0222900000-7c3e45fa38858cce8456
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  93.07 879 11
  109.101 2775 34
  119.086 1147 14
  121.102 1218 15
  123.117 1309 16
  133.101 1348 17
  135.116 1951 24
  145.1 1927 24
  147.117 1522 19
  157.102 3554 44
  159.117 1356 17
  161.132 1032 13
  171.117 1885 23
  173.132 1916 24
  175.149 1864 23
  183.117 1503 18
  185.132 2056 25
  187.148 1254 15
  188.155 1527 19
  197.133 1238 15
  199.147 3948 49
  200.151 853 10
  201.163 916 11
  203.179 2075 26
  209.132 1875 23
  211.149 2353 29
  212.153 1391 17
  213.163 1027 13
  216.187 3950 49
  221.131 885 11
  223.148 1358 17
  224.154 903 11
  225.163 1956 24
  227.178 1740 21
  241.195 11210 138
  242.198 2190 27
  263.18 1174 14
  265.195 1646 20
  267.211 1397 17
  277.194 1708 21
  278.2 1035 13
  308.249 2512 31
  309.254 844 10
  310.265 10420 128
  311.269 2706 33
  319.241 1092 13
  323.274 2357 29
  333.257 11630 143
  334.261 2875 35
  344.849 1082 13
  366.831 996 12
  384.841 1172 14
  387.305 815 10
  401.213 1865 23
  401.254 1630 20
  401.286 1666 20
  401.32 23170 285
  402.327 81350 999
  403.23 4705 58
  403.331 28560 351
  404.232 823 10
  404.334 4304 53
  405.258 958 12
//