ACCESSION: MSBNK-MSSJ-MSJ00141
RECORD_TITLE: gamma-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 V
DATE: 2019.06.12
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$NAME: gamma-Carotene
CH$NAME: beta,psi-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)/C=C/C=C(\C)/CCC=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
CH$LINK: CHEMSPIDER 4444349
CH$LINK: INCHIKEY HRQKOYFGHJYEFS-BXOLYSJBSA-N
CH$LINK: LIPIDBANK VCA1007
CH$LINK: PUBCHEM CID:5280791

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$SPLASH: splash10-0109-0951010000-2fc07b3278bb21c7ae84
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  69.07 1761 107
  81.07 4875 297
  83.086 1721 105
  93.07 3023 184
  95.086 7103 433
  105.07 2895 177
  107.086 5993 366
  109.102 6053 369
  119.086 12210 745
  120.092 2644 161
  121.101 9296 567
  122.107 1280 78
  123.117 4273 261
  131.087 1936 118
  133.102 6818 416
  135.118 4420 270
  137.132 5480 334
  143.086 2781 170
  145.102 8001 488
  146.105 1782 109
  147.116 5978 365
  149.133 3489 213
  157.102 9559 583
  158.107 2195 134
  159.117 7398 451
  160.123 2104 128
  161.133 5285 322
  163.149 1630 99
  169.102 3132 191
  170.108 1243 76
  171.117 7957 485
  172.121 1172 71
  173.133 9671 590
  174.137 1796 110
  175.149 6394 390
  176.154 1488 91
  177.164 15320 935
  178.168 1984 121
  183.118 4957 302
  184.123 1290 79
  185.133 6880 420
  186.139 1599 98
  187.149 5105 311
  188.154 1240 76
  189.164 4763 291
  195.118 3273 200
  196.124 1269 77
  197.132 5054 308
  198.139 1295 79
  199.149 6795 414
  200.154 1304 80
  201.164 2945 180
  203.18 4430 270
  207.118 1774 108
  209.133 7533 460
  210.137 1933 118
  211.148 5709 348
  212.152 1293 79
  213.163 4997 305
  214.17 1474 90
  215.179 2028 124
  221.133 2932 179
  222.139 1476 90
  223.148 4008 244
  225.164 3471 212
  227.179 2452 150
  229.194 2145 131
  233.132 1369 84
  235.148 3090 188
  236.154 1167 71
  237.164 2967 181
  239.18 2861 175
  241.195 2782 170
  243.211 3162 193
  244.218 2121 129
  247.149 1789 109
  249.164 2520 154
  251.18 3546 216
  253.195 1682 103
  254.202 1512 92
  255.21 2713 165
  261.164 2365 144
  263.179 1871 114
  265.195 2283 139
  267.211 4418 269
  268.216 1417 86
  269.227 10360 632
  270.231 2723 166
  275.179 2539 155
  277.196 2840 173
  279.212 1828 112
  281.226 3055 186
  282.232 1241 76
  289.195 1716 105
  291.212 1837 112
  293.228 1800 110
  305.228 1256 77
  307.243 2061 126
  309.256 1929 118
  317.227 1541 94
  319.242 1560 95
  320.247 1327 81
  321.257 1203 73
  329.227 1320 81
  331.243 1599 98
  333.259 2833 173
  335.274 1348 82
  343.241 1250 76
  345.26 1162 71
  346.265 1951 119
  347.271 1188 72
  350.297 3579 218
  359.275 1783 109
  361.29 1217 74
  375.305 6366 388
  376.308 2240 137
  399.305 1885 115
  444.376 7391 451
  445.379 2177 133
  454.359 1180 72
  467.367 5381 328
  468.37 1657 101
  521.415 2294 140
  535.431 6728 410
  535.469 3064 187
  536.438 16370 999
  536.477 1188 72
  537.338 1831 112
  537.443 8274 505
  538.443 1774 108
//