MassBank Record: MSJ00110



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

ACCESSION: MSJ00110
RECORD_TITLE: alpha-Echinenone; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 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 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$NAME: alpha-Echinenone CH$NAME: Phoenicopterone CH$NAME: alpha-Carotene-4-one CH$NAME: LMPR01070081 CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll CH$FORMULA: C40H54O CH$EXACT_MASS: 550.4175 CH$SMILES: CC1=CCCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C)(C)C CH$IUPAC: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-26,36H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1 CH$LINK: CHEMSPIDER 17220900 CH$LINK: INCHIKEY ZRXISZZQHKYPQA-GMKWGACXSA-N CH$LINK: PUBCHEM CID:16061223
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 551.4247
PK$SPLASH: splash10-0udi-0920160000-e544795a7aa7d63dfc86 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 81.074 1380 59 93.076 1407 60 95.090 1774 76 105.076 2511 107 107.091 1733 74 119.090 5022 214 121.107 2126 91 123.122 3631 155 131.090 1709 73 133.070 5684 242 133.106 4043 172 139.117 1526 65 143.091 3105 132 145.106 5679 242 146.111 1530 65 147.122 3239 138 156.099 1187 51 157.107 4682 199 158.112 1664 71 159.122 2923 125 169.106 2217 94 171.121 3195 136 173.138 1445 62 183.121 3135 134 185.137 3049 130 195.123 1861 79 197.137 2826 120 198.143 1521 65 199.154 1565 67 203.148 6043 257 207.123 1708 73 209.137 1987 85 211.153 2133 91 215.147 1784 76 221.136 1532 65 223.154 1646 70 235.150 1298 55 335.241 1304 56 402.295 1465 62 427.302 1474 63 458.353 5122 218 459.356 2032 87 549.410 1350 58 549.485 2292 98 550.418 23460 999 550.487 1763 75 551.422 15510 661 552.429 4850 207 553.433 2042 87 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)