ACCESSION: MSBNK-MSSJ-MSJ00144
RECORD_TITLE: zeta-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V
DATE: 2019.06.14
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 to select the precursor ion was 3 Da.
COMMENT: CONE_VOLTAGE is 5 V.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: zeta-Carotene
CH$NAME: All-trans-zeta-carotene
CH$NAME: xi-Carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₆₀
CH$EXACT_MASS: 540.46950
CH$SMILES: CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
CH$IUPAC: InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
CH$LINK: CHEMSPIDER 4444346
CH$LINK: INCHIKEY BIWLELKAFXRPDE-WTXAYMOSSA-N
CH$LINK: PUBCHEM CID:5280788

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer.
AC$CHROMATOGRAPHY: FLOW_GRADIENT Methanol-CH3CN (35:65) as a mobile phase at a flow rate of 0.4 mL/min.

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 541.47678

PK$SPLASH: splash10-0pcd-1931110000-3aa4689a9ac95855fee0
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  69.071 227.8 218
  81.071 1042 999
  83.086 61 58
  93.071 228 219
  95.086 629 603
  97.098 69.51 67
  97.103 94.57 91
  105.069 156 150
  107.085 150 144
  109.101 842.3 808
  110.105 84 81
  119.086 534.7 513
  120.096 58 56
  121.101 684.7 656
  123.117 458.4 439
  133.099 376.2 361
  133.105 358.8 344
  134.103 86 82
  135.117 443.6 425
  137.132 728.1 698
  138.137 94 90
  143.085 196 188
  145.100 416 399
  147.117 558.7 536
  148.124 119.7 115
  149.133 449 430
  150.135 97.08 93
  157.098 242.1 232
  157.105 267.9 257
  158.098 51.72 50
  159.117 537 515
  160.119 78.86 76
  161.132 465 446
  163.145 207.8 199
  165.165 67 64
  169.101 328.1 315
  171.113 223.4 214
  171.122 185.2 178
  172.120 85.38 82
  173.132 479.1 459
  173.139 102.9 99
  174.144 66.45 64
  175.144 132.2 127
  175.151 219.6 211
  176.149 65 62
  177.165 142 136
  183.116 146.2 140
  185.135 335.8 322
  187.147 300 288
  188.153 58 56
  189.160 108.2 104
  189.168 136.8 131
  191.180 53.6 51
  195.115 88 84
  197.134 390.2 374
  199.149 477.5 458
  200.147 64.16 62
  200.157 61.84 59
  201.164 83.67 80
  201.173 101.7 98
  202.160 64.28 62
  202.170 63.28 61
  203.176 249.7 239
  204.181 63 60
  209.133 175 168
  211.146 540.1 518
  211.160 67.94 65
  212.150 108 104
  213.164 262 251
  215.182 166 159
  223.148 74.87 72
  225.166 107 103
  227.184 135.6 130
  229.192 106.6 102
  237.157 70.98 68
  239.179 110.5 106
  241.195 123.7 119
  243.212 61 58
  245.230 57.06 55
  251.180 139.8 134
  251.190 67.12 64
  253.197 184 176
  257.219 71 68
  265.194 178.5 171
  267.208 66.45 64
  269.235 99.9 96
  270.233 62 59
  271.240 139 133
  275.176 64 61
  279.210 146.9 141
  281.222 92 88
  283.241 95 91
  297.263 68 65
  307.237 57 55
  309.254 257.5 247
  309.265 152 146
  310.266 102 98
  311.275 171 164
  321.257 73 70
  322.261 75.81 73
  323.273 118 113
  334.256 99 95
  335.271 73.49 70
  347.267 57.92 56
  347.280 78 75
  349.289 59 57
  349.304 85.03 82
  361.285 59 57
  391.327 77.8 75
  402.024 78 75
  403.332 1011 969
  403.345 468.9 450
  404.337 471.4 452
  459.392 67 64
  496.224 56 54
  539.462 369.3 354
  540.467 252 242
  540.493 55.05 53
  541.126 51.95 50
  541.355 79 76
  541.473 960 920
  541.497 214.4 206
  542.457 66.26 64
  542.479 359.9 345
//