ACCESSION: MSBNK-MSSJ-MSJ00208
RECORD_TITLE: Diadinochrome; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
DATE: 2019.05.09
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.
COMMENT: Window width to select the precursor ion was 3 Da.
COMMENT: CONE_VOLTAGE is 20 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Diadinochrome
CH$COMPOUND_CLASS: Natural product; Carotenoids Xanthophyll
CH$FORMULA: C₄₀H₅₄O₃
CH$EXACT_MASS: 582.4073
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-20,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1
CH$LINK: CHEMSPIDER 24607916
CH$LINK: INCHIKEY USOIUYXBYYVLLZ-PMBXBIOBSA-N
CH$LINK: PUBCHEM CID:101176786

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 583.4146

PK$SPLASH: splash10-001i-0792040000-82e642a1b2d0d5d1e2df
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  105.0557 155 101
  107.0693 177 115
  109.0853 131 85
  119.0711 423 275
  121.0907 298 193
  123.0684 74 48
  125.044 147 95
  125.08 61 40
  131.072 149 97
  133.0872 306 199
  135.1042 199 129
  136.1052 74 48
  137.0828 70 46
  143.0721 167 108
  145.0866 398 258
  147.0706 70 45
  147.1022 211 137
  149.1213 67 43
  157.0815 129 84
  157.0891 189 123
  159.0999 102 66
  159.1063 75 49
  163.095 98 63
  169.0864 173 112
  169.0925 84 55
  171.1018 290 188
  171.1122 112 73
  172.108 62 40
  173.1168 307 199
  175.1343 165 107
  181.1061 77 50
  183.098 151 98
  183.1066 19 125
  184.1087 65 42
  185.1137 128 83
  185.1218 65 42
  187.1316 88 57
  187.1423 71 46
  191.1233 145 94
  191.1337 168 109
  195.1103 135 87
  197.1184 321 208
  198.1228 87 56
  199.1328 315 204
  203.127 73 47
  203.1348 67 44
  207.1028 109 71
  207.1139 97 63
  209.1222 461 299
  209.138 132 86
  211.1314 61 40
  211.1383 109 71
  212.1345 69 45
  213.1511 76 49
  214.1491 78 51
  217.146 415 269
  219.1071 64 42
  221.1148 204 132
  221.1401 874 567
  222.1257 122 79
  222.1361 68 44
  223.134 225 146
  224.1397 63 41
  225.1412 104 68
  225.1509 96 62
  225.1608 71 46
  233.1192 127 82
  234.1465 65 42
  235.136 106 69
  236.1371 100 65
  237.1486 188 122
  247.1311 198 129
  247.141 71 46
  247.1587 175 114
  249.1551 76 50
  251.1598 81 52
  251.1707 97 63
  253.1845 93 60
  257.178 317 206
  259.1367 79 51
  260.1415 99 64
  261.1447 185 120
  261.1578 70 46
  263.1648 153 99
  265.178 301 195
  265.1949 61 40
  271.1362 67 43
  273.1491 82 53
  273.1649 63 41
  275.1615 227 147
  275.1714 98 64
  276.1715 77 50
  276.185 81 52
  281.1757 95 62
  283.1955 961 624
  284.1943 106 69
  287.1596 80 52
  287.1921 62 40
  289.1827 99 64
  290.1895 122 79
  291.1954 61 40
  295.1939 61 40
  300.2003 145 94
  301.186 69 45
  301.1972 169 110
  303.1952 86 56
  303.2057 80 52
  313.2014 123 80
  316.2048 93 60
  317.2133 93 60
  317.2272 65 42
  331.2301 242 157
  331.2439 84 54
  332.2415 68 44
  347.2335 64 41
  349.2335 116 75
  349.2433 151 98
  349.2583 97 63
  350.2473 84 54
  353.2249 74 48
  395.277 64 41
  397.2349 79 51
  443.2755 61 40
  491.3448 170 110
  547.3842 85 55
  565.3957 183 119
  565.4265 114 74
  582.3655 80 52
  583.3757 64 41
  583.4128 1539 999
  583.4363 468 304
  584.4211 593 385
  584.4821 155 101
  584.5065 720 467
  585.4325 160 104
  585.4819 65 42
  585.5245 113 73
//