MassBank Record: MSBNK-MSSJ-MSJ00142
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
//