MassBank Record: MSBNK-MSSJ-MSJ00140
ACCESSION: MSBNK-MSSJ-MSJ00140
RECORD_TITLE: beta-Zeacarotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 eV.
DATE: 2019.05.10
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$NAME: beta-Zeacarotene
CH$NAME: 7',8'-Dihydro-beta,psi-carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C40H58
CH$EXACT_MASS: 538.45385
CH$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)/CC/C=C(\C)/CCC=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
CH$LINK: CHEMSPIDER
4444348
CH$LINK: INCHIKEY
MICBIPJWKDDGNL-FILYMEKXSA-N
CH$LINK: LIPIDBANK
VCA1008
CH$LINK: PUBCHEM
CID:5280790
AC$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_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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 538.45330
PK$SPLASH: splash10-0a4i-0941110000-e83578433b3c11c0cc58
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
81.070 1678 125
83.086 917 68
93.069 1424 106
95.085 3518 261
105.070 2193 163
107.086 2452 182
109.101 1888 140
111.117 769.9 57
119.086 8671 644
120.090 1240 92
121.101 5422 403
123.117 2414 179
131.087 692.9 51
133.101 5386 400
134.104 708.2 53
135.117 1900 141
137.133 2463 183
143.085 1467 109
145.101 3340 248
147.116 3823 284
149.132 1076 80
157.101 5080 377
158.106 887.6 66
159.117 3732 277
161.132 2996 223
163.148 945 70
169.102 1649 123
171.117 3290 244
173.134 2703 201
175.148 1896 141
177.164 8802 654
178.167 904.3 67
183.117 2456 182
184.122 749 56
185.133 3861 287
187.149 2414 179
188.153 762 57
189.164 3264 243
195.117 887 66
197.133 3065 228
199.148 4111 305
200.151 910.4 68
200.952 1251 93
201.163 1169 87
203.180 3689 274
207.119 680.1 51
209.133 2991 222
210.137 859 64
211.148 3989 296
212.151 815.4 61
213.163 2079 154
214.168 816.9 61
215.179 890 66
221.132 1461 109
223.147 1218 90
225.163 1859 138
227.178 1855 138
229.193 992 74
237.163 1079 80
239.180 1432 106
240.185 702 52
241.194 1504 112
243.211 3243 241
244.216 1400 104
251.180 844 63
253.197 1263 94
254.201 728.2 54
255.210 1513 112
263.180 667.4 50
265.196 1249 93
267.212 2699 201
269.227 1372 102
277.196 1004 75
279.210 813 60
281.224 774.4 58
283.242 1019 76
293.228 834 62
295.241 1133 84
309.257 13440 999
310.260 3053 227
321.256 850 63
333.257 793 59
335.273 1004 75
401.319 7004 520
402.324 2437 181
444.372 1124 84
446.390 1831 136
537.337 1888 140
537.444 1619 120
538.453 5713 424
539.457 3111 231
540.459 792.4 59
541.214 1176 8
//
system version 2.2.8-SNAPSHOT