MassBank Record: MSJ00113



 Lycopene-5,6-diol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00113
RECORD_TITLE: Lycopene-5,6-diol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
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 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$NAME: Lycopene-5,6-diol CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H58O2 CH$EXACT_MASS: 570.4437 CH$SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(CCC=C(C)C)O)O)/C)/C)/C)C CH$IUPAC: InChI=1S/C40H58O2/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39(41)40(10,42)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39,41-42H,13,17,22,31H2,1-10H3/b12-11+,23-14+,24-16+,27-15+,30-29+,34-20+,35-21+,36-25+,37-26+,38-28+ CH$LINK: CHEMSPIDER 29272839 CH$LINK: INCHIKEY BMVRDJXDSMPZGO-RGZXCSNFSA-N CH$LINK: PUBCHEM CID:15930870
AC$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$FOCUSED_ION: PRECURSOR_M/Z 571.4510
PK$SPLASH: splash10-05fr-0920010000-9d9655275a22c2e79f11 PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 69.062 5471 95 81.061 15680 272 91.046 5251 91 93.061 20700 359 95.077 18620 323 105.061 26240 455 107.077 30280 525 109.092 20730 360 117.061 5158 89 119.077 46600 809 120.081 5534 96 121.092 34590 600 122.096 4142 72 123.108 20760 360 129.061 5490 95 131.077 21870 379 132.082 4965 86 133.092 39470 685 134.096 5452 95 135.108 18660 324 137.124 4470 78 139.103 6421 111 142.069 7986 139 143.077 25320 439 144.083 11040 192 145.092 57590 999 146.096 8774 152 147.108 25710 446 149.123 6978 121 155.077 8492 147 156.084 8905 155 157.092 57450 997 158.097 12060 209 159.108 41730 724 160.112 7387 128 161.124 13830 240 169.092 26130 453 170.098 9296 161 171.108 37210 646 172.113 8062 140 173.123 24090 418 175.139 9098 158 177.155 4703 82 181.092 9475 164 182.1 6975 121 183.108 30200 524 184.113 8237 143 185.124 23200 403 186.129 5254 91 187.14 12620 219 188.145 4025 70 193.092 6179 107 194.1 6426 111 195.108 16840 292 196.114 8370 145 197.124 30180 524 198.129 9869 171 199.139 18720 325 200.144 4231 73 201.155 6926 120 203.171 4771 83 207.108 10180 177 208.115 7350 128 209.124 28010 486 210.129 7883 137 211.139 20920 363 212.145 5384 93 213.155 8127 141 221.123 13770 239 222.13 5188 90 223.14 17980 312 224.144 5015 87 225.156 8959 155 227.171 7164 124 233.124 6778 118 235.139 10820 188 237.155 8661 150 239.171 5821 101 241.187 5037 87 247.139 6729 117 249.155 9236 160 251.171 7046 122 255.202 4188 73 256.21 4296 75 261.156 6741 117 263.171 6201 108 265.187 7869 137 267.203 9912 172 275.172 5846 101 277.187 5851 102 279.202 4715 82 289.187 5389 93 333.251 4266 74 391.295 4993 87 413.316 7335 127 417.31 7381 128 460.366 6816 118 478.377 15910 276 479.381 7577 131 535.427 4111 71 551.425 4447 77 552.432 7723 134 553.437 6398 111 569.436 12430 216 570.443 57400 996 571.448 38310 665 572.451 11150 193 //

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