ACCESSION: MSBNK-MSSJ-MSJ00126
RECORD_TITLE: Echinenone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.28
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 for selecting 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$NAME: Echinenone
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₄O
CH$EXACT_MASS: 550.4175
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
CH$LINK: CHEMSPIDER 4444648
CH$LINK: INCHIKEY QXNWZXMBUKUYMD-QQGJMDNJSA-N
CH$LINK: LIPIDBANK VCA0058
CH$LINK: PUBCHEM CID:5281236

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 V
AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer
AC$CHROMATOGRAPHY: FLOW_GRADIENT A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 551.4247

PK$SPLASH: splash10-053s-0940000000-5b6add3394f819098664
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  69.069 2115 89
  81.07 2546 107
  83.086 1336 56
  93.07 3328 139
  95.086 8289 347
  105.07 5565 233
  107.085 5383 226
  109.101 6592 276
  113.096 1884 79
  119.085 14150 593
  120.091 2453 103
  121.065 1321 55
  121.101 9782 410
  123.117 5140 215
  131.085 4005 168
  132.091 1232 52
  133.065 23830 999
  133.101 10930 458
  134.068 2577 108
  134.106 1670 70
  135.117 3278 137
  137.096 3921 164
  137.132 4001 168
  139.111 8802 369
  143.086 4687 196
  144.092 1980 83
  145.101 11420 478
  146.105 2070 87
  147.081 2273 95
  147.117 10040 421
  148.121 1283 54
  149.132 2752 115
  155.086 2204 92
  156.093 1598 67
  157.101 13300 557
  158.107 3136 131
  159.117 10120 424
  160.12 1553 65
  161.096 2205 92
  161.132 5441 228
  163.111 2144 90
  163.148 2101 88
  165.128 2021 85
  169.101 4882 205
  170.107 2023 85
  171.117 10540 442
  172.122 2687 113
  173.096 1418 59
  173.132 8499 356
  174.137 1228 51
  175.113 1295 54
  175.148 5409 227
  177.164 4772 200
  181.101 1935 81
  183.117 6703 281
  184.122 2171 91
  185.132 9766 409
  186.137 2052 86
  187.112 1434 60
  187.147 5000 210
  189.128 2053 86
  189.164 3087 129
  191.143 4728 198
  193.102 1217 51
  195.117 5658 237
  196.123 2508 105
  197.132 8892 373
  198.137 2074 87
  199.112 1242 52
  199.148 6781 284
  201.127 1617 68
  201.163 2889 121
  203.143 14050 589
  203.178 2536 106
  204.146 2640 111
  205.158 2709 114
  207.116 2708 113
  208.123 1792 75
  209.132 9866 413
  210.137 2802 117
  211.147 6395 268
  212.154 1854 78
  213.128 1648 69
  213.162 3311 139
  215.143 4391 184
  215.178 2451 103
  217.159 2142 90
  221.131 4449 186
  222.138 1353 57
  223.147 5184 217
  224.151 1471 62
  225.163 4275 179
  227.144 1753 73
  227.179 2141 90
  229.158 1501 63
  233.133 1375 58
  235.148 3424 143
  237.163 3088 129
  239.179 2970 124
  241.195 2187 92
  247.147 1600 67
  249.163 2306 97
  251.179 1960 82
  253.196 1522 64
  255.21 2948 124
  257.189 1431 60
  261.163 2387 100
  263.178 3015 126
  265.195 3088 129
  267.211 2296 96
  269.189 1683 71
  269.225 1597 67
  275.178 1970 83
  277.194 2041 86
  279.21 2163 91
  281.19 1558 65
  281.225 2100 88
  283.204 1406 59
  289.195 1778 74
  291.211 1666 70
  319.242 1410 59
  321.256 1423 60
  333.257 1923 81
  334.263 1677 70
  347.274 1406 59
  551.425 8516 357
  552.427 4225 177
  553.458 3943 165
//