ACCESSION: MSBNK-MSSJ-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
//