ACCESSION: MSBNK-MSSJ-MSJ00139
RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 30 eV.
DATE: 2019.06.07
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 20 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$NAME: beta-Carotene
CH$NAME: beta,beta-Carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₆
CH$EXACT_MASS: 536.43820
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: CHEMSPIDER 4444129
CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N
CH$LINK: LIPIDBANK VCA0001
CH$LINK: PUBCHEM CID:5280489

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-05tb-0930000000-13499ed8f1eb7dbc730a
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  69.07 6983 134
  81.07 14270 274
  83.086 5962 115
  93.071 11450 220
  95.086 33260 640
  97.102 3414 66
  105.07 27450 528
  106.075 3371 65
  107.086 26100 502
  109.102 22480 432
  111.117 2833 54
  119.086 51940 999
  120.092 12510 241
  121.102 42480 817
  122.105 4712 91
  123.117 18500 356
  131.086 13730 264
  132.093 4612 89
  133.102 35660 686
  134.107 5275 101
  135.118 15440 297
  137.133 18260 351
  143.087 16570 319
  144.093 5820 112
  145.102 35910 691
  146.107 5895 113
  147.118 30570 588
  148.121 4031 78
  149.133 10110 194
  155.087 6386 123
  156.093 5324 102
  157.102 39650 762
  158.108 10130 195
  159.118 34490 663
  160.122 5710 110
  161.133 25460 490
  162.138 4449 86
  163.149 5486 105
  169.102 19110 367
  170.107 6490 125
  171.118 40490 779
  172.123 7709 148
  173.134 23450 451
  174.138 4059 78
  175.149 30170 580
  176.154 5002 96
  177.165 24630 474
  178.169 3948 76
  181.102 6518 125
  182.109 3222 62
  183.118 24330 468
  184.123 6432 124
  185.133 28290 544
  186.138 6251 120
  187.149 18150 349
  188.154 5282 102
  189.165 14730 283
  190.169 2663 51
  193.102 3311 64
  194.11 3806 73
  195.117 16450 316
  196.124 6339 122
  197.133 26600 512
  198.139 7574 146
  199.149 18770 361
  200.155 4214 81
  201.164 12350 237
  202.169 3318 64
  203.18 10820 208
  207.118 9130 176
  208.124 3793 73
  209.133 26720 514
  210.139 6800 131
  211.149 20840 401
  212.154 5410 104
  213.165 11240 216
  214.17 3663 70
  215.18 8837 170
  221.134 12310 237
  222.139 4776 92
  223.149 14380 277
  224.154 3869 74
  225.164 10620 204
  226.17 3472 67
  227.179 7653 147
  228.186 2700 52
  229.195 3597 69
  233.132 4031 78
  235.149 10550 203
  236.155 2863 55
  237.164 9704 187
  239.18 14750 284
  240.185 3450 66
  241.196 13010 250
  242.2 2595 50
  243.211 4738 91
  247.148 6239 120
  249.165 9029 174
  250.169 3096 60
  251.18 6880 132
  253.195 9174 176
  254.201 6154 118
  255.211 6314 121
  261.163 7639 147
  263.18 6925 133
  265.195 8483 163
  266.2 2901 56
  267.212 14180 273
  268.216 3783 73
  269.226 4714 91
  273.164 2812 54
  275.18 6505 125
  277.195 5230 101
  278.202 2636 51
  279.21 6855 132
  281.226 5850 112
  289.196 3904 75
  291.211 5362 103
  293.227 5204 100
  295.241 2578 50
  303.211 3572 69
  305.227 4752 91
  307.243 5024 97
  317.226 3651 70
  319.243 3799 73
  323.274 3357 65
  331.243 5929 114
  333.259 5030 97
  343.24 2590 50
  345.258 4973 96
  346.265 2889 56
  359.273 5452 105
  385.288 2981 57
  398.296 2615 50
  399.306 4663 90
  429.352 5239 101
  444.377 2763 53
  521.414 3175 61
  535.431 15690 302
  536.436 10690 206
  537.442 3604 69
//