MassBank Record: MSJ00109



 4-Ketozeinoxanthin; 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: MSJ00109
RECORD_TITLE: 4-Ketozeinoxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.18
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$NAME: 4-Ketozeinoxanthin CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H54O2 CH$EXACT_MASS: 566.4124 CH$SMILES: CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)/C)/C)(C)C CH$IUPAC: InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,35,37,41H,15,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t35-,37-/m0/s1 CH$LINK: INCHIKEY NBZUTADSSFCRRV-HIUJFTPLSA-N CH$LINK: PUBCHEM CID:101883443
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 567.4197
PK$SPLASH: splash10-014i-0930020000-c4da800dbe63980b65f8 PK$NUM_PEAK: 301 PK$PEAK: m/z int. rel.int. 79.059 8381 15 81.075 49320 87 83.09 6960 12 91.059 18960 33 93.075 52210 92 95.091 73960 130 97.07 6599 12 105.075 90560 159 106.08 11850 21 107.091 95620 168 108.095 12440 22 109.07 6841 12 109.107 91380 161 110.11 8775 15 111.086 19100 34 117.075 25490 45 119.091 208000 366 120.096 30380 53 121.071 9157 16 121.106 114200 201 122.111 14950 26 123.086 12300 22 123.123 229600 404 124.126 23480 41 125.102 16460 29 128.068 6802 12 129.076 21100 37 130.083 13830 24 131.091 77700 137 132.097 27120 48 133.07 27140 48 133.107 153700 271 134.077 11430 20 134.111 23550 41 135.086 49970 88 135.122 72670 128 136.091 6556 12 136.126 7374 13 137.102 29550 52 137.138 12220 22 141.075 8495 15 142.083 24660 43 143.091 100600 177 144.098 40120 71 145.107 223800 394 146.111 40240 71 147.086 13510 24 147.122 322900 568 148.126 40590 71 149.102 12270 22 149.138 27810 49 151.117 10870 19 153.096 8483 15 155.091 39930 70 155.112 14460 25 156.099 44290 78 157.106 174300 307 158.113 50030 88 158.97 66790 118 159.086 15430 27 159.122 112800 199 160.093 6490 11 160.127 22140 39 161.101 21150 37 161.138 61550 108 162.073 10740 19 162.143 11740 21 163.08 9898 17 163.117 11800 21 163.153 10410 18 165.076 7612 13 167.091 18060 32 168.099 13650 24 169.107 93830 165 170.113 36630 64 171.086 7202 13 171.122 111800 197 172.128 30590 54 173.101 19050 34 173.138 117500 207 174.108 6261 11 174.142 19040 34 175.116 15270 27 175.153 42690 75 176.158 7506 13 177.096 6027 11 177.133 5852 10 177.17 31560 56 179.091 19010 33 180.098 14410 25 181.106 49650 87 182.114 33870 60 183.122 113400 200 184.128 36230 64 185.101 12560 22 185.138 78650 138 186.108 7121 13 186.143 17540 31 187.117 19220 34 187.153 36510 64 188.159 9438 17 189.133 25720 45 189.169 27150 48 191.148 7647 13 192.098 6195 11 193.106 30210 53 194.114 30050 53 195.122 94290 166 196.128 46160 81 197.101 9518 17 197.138 126200 222 198.143 47960 84 199.117 16300 29 199.153 55190 97 200.158 14310 25 201.133 46460 82 201.169 28930 51 202.137 8905 16 202.173 5724 10 203.112 9384 17 203.148 22700 40 203.184 23940 42 205.164 6169 11 206.113 13530 24 207.121 48560 85 208.129 28620 50 209.137 114700 202 210.143 39950 70 211.117 12160 21 211.153 87190 153 212.158 21670 38 213.132 19460 34 213.168 23060 41 214.175 7666 13 215.148 16670 29 215.185 10220 18 217.126 6372 11 218.134 9069 16 219.121 11600 20 219.142 17260 30 220.13 16770 30 221.137 51330 90 221.16 10510 18 222.143 27120 48 223.117 9000 16 223.153 77420 136 224.158 24180 43 225.132 15200 27 225.168 36420 64 226.173 9954 18 227.148 14340 25 227.184 16770 30 229.163 6972 12 231.122 8258 15 231.142 7339 13 232.129 7769 14 233.137 26620 47 233.16 6411 11 234.144 15960 28 235.153 44240 78 236.159 17800 31 237.132 8606 15 237.168 38070 67 238.174 12370 22 239.148 11520 20 239.184 19700 35 240.189 7431 13 241.127 10600 19 241.163 7697 14 241.199 12640 22 243.215 11570 20 245.137 12960 23 246.145 13320 23 247.153 27370 48 248.159 12080 21 249.168 29800 52 250.173 11130 20 251.147 7127 13 251.183 23360 41 252.19 7589 13 253.162 12620 22 253.2 16970 30 254.206 8158 14 255.178 10100 18 255.215 19760 35 256.222 10950 19 257.231 8085 14 258.145 6172 11 259.153 15140 27 260.16 12820 23 261.168 32240 57 262.174 12620 22 263.183 25590 45 264.188 9636 17 265.162 7018 12 265.198 15000 26 266.206 8312 15 267.178 15710 28 267.215 19070 34 268.22 7916 14 269.231 12080 21 271.174 7307 13 273.168 13400 24 273.189 11000 19 274.175 8893 16 275.184 31120 55 276.189 12960 23 277.163 7726 14 277.198 19800 35 278.205 8525 15 279.178 10470 18 279.215 10410 18 281.193 11160 20 281.231 13320 23 285.189 33510 59 286.19 10540 19 287.185 13570 24 288.189 6285 11 289.199 17120 30 290.204 7948 14 291.214 13130 23 292.22 6055 11 293.194 7932 14 293.229 8010 14 297.189 30500 54 298.192 9922 17 299.204 28040 49 300.207 7847 14 301.199 9045 16 303.214 8971 16 305.23 8734 15 307.247 5791 10 311.205 12200 21 312.209 6881 12 313.207 8650 15 315.213 7263 13 317.23 8397 15 319.246 8875 16 321.261 8693 15 323.204 5813 10 325.214 8066 14 327.214 6532 11 329.229 6745 12 331.244 7995 14 332.253 6569 12 333.224 8163 14 333.26 12720 22 334.267 8176 14 337.22 8769 15 341.23 6426 11 343.246 8607 15 345.225 6123 11 345.261 9443 17 347.276 13050 23 351.235 33640 59 352.24 15760 28 353.242 7137 13 357.261 8092 14 358.267 6380 11 359.238 6283 11 359.275 9589 17 363.235 14340 25 364.242 8332 15 365.251 11650 21 369.278 6837 12 377.25 14480 25 389.25 8773 15 397.29 7299 13 399.306 10300 18 413.322 7232 13 418.289 55440 98 419.292 19870 35 421.311 6928 12 429.317 9474 17 430.916 25830 45 431.296 7705 14 442.287 7496 13 443.296 36880 65 444.302 20050 35 445.309 11850 21 461.342 7190 13 471.326 6384 11 474.351 110900 195 475.355 54350 96 476.358 13550 24 487.358 19350 34 488.362 10290 18 510.349 20600 36 511.355 11270 20 547.394 5762 10 549.409 16220 29 550.413 7519 13 565.404 159700 281 566.411 566900 998 566.476 6487 11 566.596 19920 35 567.417 459900 809 567.601 14130 25 568.421 150700 265 569.382 59830 105 569.446 40730 72 //

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