MassBank Record: MSJ00108



 3-Hydroxyechinenone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 30 V. 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00108
RECORD_TITLE: 3-Hydroxyechinenone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 30 V.
DATE: 2019.02.15
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: 3-Hydroxyechinenone CH$COMPOUND_CLASS: Natural product; carotenoids CH$FORMULA: C40H54O2 CH$EXACT_MASS: 566.4124 CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(CC2(C)C)O)C)/C)/C CH$IUPAC: InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+ CH$LINK: CHEMSPIDER 8296099 CH$LINK: INCHIKEY DFNMSBYEEKBETA-GVVOHZSFSA-N CH$LINK: LIPIDBANK VCA1015 CH$LINK: PUBCHEM CID:10120578
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$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$FOCUSED_ION: PRECURSOR_M/Z 567.4197
PK$SPLASH: splash10-014j-0920020000-58bcbd99ee5495187169 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 81.066 19460 90 93.066 24690 114 95.082 40110 186 105.066 47260 219 107.081 58670 272 109.097 57760 267 119.081 125200 580 120.086 19140 89 121.097 64330 298 123.112 26840 124 131.081 32850 152 133.061 11820 55 133.097 76380 354 135.076 27170 126 135.112 34810 161 137.092 17870 83 137.128 19610 91 143.081 40250 186 144.087 14480 67 145.097 83170 385 146.101 13730 64 147.113 190900 884 148.116 26140 121 149.128 13700 63 155.081 15900 74 156.089 16080 74 157.097 77520 359 158.102 22170 103 159.112 63960 296 160.117 12420 58 161.128 43580 202 169.097 38650 179 170.103 16310 76 171.113 62190 288 172.117 14770 68 173.128 69330 321 174.132 12980 60 175.144 33210 154 177.159 41600 193 181.096 16020 74 182.103 11550 53 183.112 46320 214 184.118 13610 63 185.128 47090 218 186.133 11800 55 187.143 25070 116 189.159 20120 93 193.097 11230 52 194.104 12640 59 195.113 34460 160 196.118 16970 79 197.128 53700 249 198.133 15270 71 199.144 31230 145 201.123 21150 98 201.159 16690 77 203.175 28110 130 207.113 18140 84 208.119 13390 62 209.128 46660 216 210.133 15880 74 211.144 33200 154 213.159 16060 74 215.176 12870 60 221.128 20970 97 223.143 30810 143 225.159 17710 82 235.143 17810 82 237.159 18660 86 239.175 15850 73 241.19 11650 54 249.16 12770 59 251.175 12210 57 255.207 40090 186 256.211 12630 58 261.159 12120 56 263.175 12050 56 267.206 16280 75 269.222 11720 54 275.176 12050 56 281.221 11670 54 285.181 14400 67 299.197 15100 70 474.347 36320 168 475.352 26850 124 549.408 13280 61 566.411 103100 477 567.419 215600 999 568.423 97780 453 569.426 24150 112 //

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