MassBank Record: MSJ00114



 Nostoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 40 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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