ACCESSION: MSBNK-MSSJ-MSJ00114
RECORD_TITLE: Nostoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 40 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$NAME: Nostoxanthin
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C₄₀H₅₆O₄
CH$EXACT_MASS: 600.4179
CH$SMILES: CC1=C(C([C@H]([C@@H](C1)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H]([C@@H](C2(C)C)O)O)C)\C)\C)/C)/C
CH$IUPAC: InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1
CH$LINK: CHEMSPIDER 17220914
CH$LINK: INCHIKEY JVPASJUYZJKFHY-HWFHZMFDSA-N
CH$LINK: LIPIDBANK VCA1022
CH$LINK: PUBCHEM CID:16061239

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 30 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 601.4251

PK$SPLASH: splash10-05fs-0920000000-7d3c2dddbd1b135b7a1a
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  81.07 976 103
  93.071 1668 176
  95.086 1972 208
  105.07 2200 232
  107.086 4444 469
  108.09 684 72
  109.102 6694 706
  117.07 616 65
  119.086 7086 748
  120.091 1281 135
  121.102 5293 558
  123.081 589 62
  123.117 3719 392
  124.119 496 52
  131.086 3974 419
  132.089 790 83
  133.102 7038 743
  134.106 1251 132
  135.081 1289 136
  135.118 2950 311
  137.096 989 104
  143.086 2892 305
  144.092 803 85
  145.102 6234 658
  146.105 1035 109
  147.117 4051 427
  148.121 865 91
  149.097 1908 201
  149.133 2358 249
  151.112 1853 195
  156.093 814 86
  157.102 6847 722
  158.107 2770 292
  159.117 6690 706
  160.12 978 103
  161.097 1136 120
  161.133 2449 258
  163.111 563 59
  163.148 583 62
  169.101 2646 279
  170.109 1677 177
  171.117 7254 765
  172.123 886 93
  173.094 493 52
  173.133 9465 999
  174.137 1853 195
  175.111 614 65
  175.148 2470 261
  177.127 576 61
  181.101 944 100
  182.107 694 73
  183.117 3029 320
  184.123 1014 107
  185.133 4423 467
  186.135 580 61
  187.112 685 72
  187.149 1788 189
  188.152 489 52
  189.128 1547 163
  189.165 1467 155
  191.143 3346 353
  193.103 469 50
  194.109 472 50
  195.116 2288 241
  196.124 1070 113
  197.132 5591 590
  198.14 1018 107
  199.148 3906 412
  200.152 757 80
  201.164 816 86
  203.143 1074 113
  207.117 1325 140
  208.123 625 66
  209.133 4732 499
  210.138 1552 164
  211.148 3273 345
  212.154 515 54
  213.164 1014 107
  215.145 914 96
  217.159 1443 152
  221.132 1692 179
  222.138 656 69
  223.149 3041 321
  224.155 984 104
  225.164 1175 124
  226.168 571 60
  227.143 485 51
  233.136 550 58
  235.149 1438 152
  236.154 622 66
  237.163 1346 142
  238.168 754 80
  239.179 866 91
  247.148 892 94
  248.156 580 61
  249.163 825 87
  250.169 473 50
  251.178 1198 126
  261.164 1057 112
  262.169 680 72
  263.178 1463 154
  265.195 740 78
  275.181 785 83
  277.194 762 80
  285.184 567 60
  287.203 625 66
  299.201 745 79
  301.216 710 75
  313.215 691 73
  325.215 526 55
  353.248 1356 143
  379.263 654 69
  432.302 777 82
  433.307 482 51
  601.429 2322 245
  602.425 855 90
//