MassBank Record: MSBNK-MSSJ-MSJ00105
ACCESSION: MSBNK-MSSJ-MSJ00105
RECORD_TITLE: 2,6-Cyclolycopene-1,5-diol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 30 V
DATE: 2019.02.18
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 for selecting the precursor ion was 3 Da.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.
CH$NAME: 2,6-Cyclolycopene-1,5-diol
CH$NAME: 1,2,5,6-Tetrahydro-2,6-cyclo-psi,psi-carotene-1,5-diol
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C40H58O2
CH$EXACT_MASS: 570.4437
CH$SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(CCC1(C)O)C(C)(C)O)/C)/C)/C)C
CH$IUPAC: InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
CH$LINK: CHEMSPIDER
8069964
CH$LINK: INCHIKEY
VDFVQEJGOSCZNZ-HNNISBQLSA-N
CH$LINK: PUBCHEM
CID:9894294
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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 40 V
AC$CHROMATOGRAPHY: COLUMN NAME BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer
AC$CHROMATOGRAPHY: FLOW_GRADIENT A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 571.4510
PK$SPLASH: splash10-00di-0941010000-b08e1993907f7db8f3c5
PK$NUM_PEAK: 408
PK$PEAK: m/z int. rel.int.
67.046 2923 19
69.061 12350 79
79.046 7072 45
81.061 46860 299
82.065 3756 24
83.077 6839 44
85.056 2446 16
91.046 15630 100
92.050 1752 11
93.061 62170 396
94.065 6292 40
95.041 1778 11
95.077 50550 322
96.080 4803 31
97.056 3040 19
97.092 3982 25
99.071 2557 16
105.061 73340 467
106.065 8363 53
107.077 87270 556
108.080 8414 54
109.056 3078 20
109.092 60770 387
110.096 6044 39
111.071 2488 16
111.108 3854 25
113.087 4351 28
117.061 14020 89
118.066 2378 15
119.077 120600 768
120.081 17890 114
121.092 156800 999
122.096 18270 116
123.071 2254 14
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124.112 9169 58
125.087 6384 41
127.102 4407 28
128.053 4385 28
129.061 13950 89
130.068 7678 49
131.076 57910 369
132.082 13320 85
133.092 105200 670
134.096 14420 92
135.071 5172 33
135.108 52800 336
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137.087 2178 14
137.124 14200 90
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139.103 22500 143
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144.083 22870 146
145.092 152900 974
146.096 24970 159
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151.102 5521 35
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157.092 146600 934
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236.145 13000 83
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240.175 5738 37
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//