ACCESSION: MSBNK-MSSJ-MSJ00142
RECORD_TITLE: gamma,gamma-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 V
DATE: 2019.06.13
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 10 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$NAME: gamma,gamma-Carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₆
CH$EXACT_MASS: 536.43820
CH$SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(CCCC1=C)(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]2C(CCCC2=C)(C)C)\C
CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28,37-38H,5-6,15-16,23-24,29-30H2,1-4,7-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-,38-/m1/s1
CH$LINK: INCHIKEY UPYKUZBSLRQECL-YBXBTWSUSA-N
CH$LINK: PUBCHEM CID:101316714

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$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 536.43765

PK$SPLASH: splash10-052s-0951040000-28c7b1d717da0153af5e
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  69.070 276 57
  81.070 750 154
  93.070 451 92
  95.085 993 203
  105.070 2117 434
  106.078 505 103
  107.085 790 162
  109.101 1340 274
  111.116 427 87
  119.085 1426 292
  120.092 415 85
  121.101 1105 226
  123.116 1083 222
  131.085 504 103
  132.094 387 79
  133.101 1392 285
  134.107 360 74
  135.116 509 104
  143.086 766 157
  144.093 406 83
  145.101 2504 513
  146.106 423 87
  147.117 830 170
  148.122 460 94
  149.132 838 172
  157.101 2335 478
  158.107 467 96
  159.115 1722 353
  160.125 348 71
  161.131 869 178
  163.148 793 162
  169.102 759 155
  170.109 412 84
  171.116 1024 210
  172.123 521 107
  173.132 1290 264
  175.149 2093 429
  176.155 468 96
  177.164 887 182
  183.117 734 150
  185.131 1109 227
  187.148 698 143
  188.155 417 85
  189.162 610 125
  195.118 555 114
  196.127 264 54
  197.132 2192 449
  198.136 488 100
  199.148 778 159
  201.164 1735 355
  202.169 695 142
  207.116 381 78
  209.133 1408 288
  210.134 303 62
  211.147 884 181
  212.154 252 52
  213.164 1193 244
  214.172 913 187
  215.177 639 131
  221.134 382 78
  223.148 732 150
  225.163 477 98
  228.185 325 67
  229.192 365 75
  235.147 600 123
  237.164 294 60
  239.180 890 182
  241.195 999 205
  242.203 396 81
  243.212 502 103
  249.165 293 60
  251.180 359 74
  254.202 954 195
  255.210 590 121
  263.178 400 82
  265.197 566 116
  267.211 1763 361
  268.218 875 179
  269.227 436 89
  277.194 378 77
  279.210 374 77
  280.216 332 68
  281.224 780 160
  292.213 340 70
  296.244 255 52
  305.225 356 73
  307.240 470 96
  320.249 352 72
  321.260 645 132
  322.262 352 72
  322.945 250 51
  331.242 264 54
  333.253 358 73
  334.262 257 53
  336.966 497 102
  359.274 272 56
  361.284 279 57
  388.312 388 80
  413.317 316 65
  444.372 2388 489
  445.376 919 188
  521.411 307 63
  535.354 514 105
  535.393 552 113
  535.419 267 55
  535.440 261 53
  535.469 1589 325
  536.017 318 65
  536.325 417 85
  536.357 319 65
  536.438 4879 999
  536.479 244 50
  537.269 274 56
  537.334 1735 355
  537.362 1308 268
  537.439 2360 483
  537.478 347 71
  537.559 1207 247
  537.763 879 180
  537.962 756 155
  538.349 779 159
  538.446 470 96
  539.345 505 103
//