ACCESSION: MSBNK-MSSJ-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
//