ACCESSION: MSBNK-MSSJ-MSJ00154
RECORD_TITLE: Celaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 eV.
DATE: 2019.01.09
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 was 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$NAME: Celaxanthin
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₄₀H₅₄O
CH$EXACT_MASS: 550.41747
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H54O/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)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1
CH$LINK: CHEMSPIDER 29272851
CH$LINK: INCHIKEY YYAZSYBBIFIQJT-COVUSDHRSA-N
CH$LINK: PUBCHEM CID:89049130

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
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 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$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 551.42474

PK$SPLASH: splash10-0udi-0941030000-7d0c452aa9ab05f1a625
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  105.070 730 88
  107.087 1026 124
  109.102 1691 204
  119.085 2182 263
  121.102 1383 167
  123.117 683 82
  133.101 1891 228
  135.118 2108 254
  138.128 2908 351
  143.087 571 69
  145.102 2771 334
  146.106 525 63
  147.117 1506 182
  148.122 500 60
  157.101 2209 267
  158.108 497 60
  159.116 2034 245
  161.133 730 88
  169.101 915 110
  171.117 1303 157
  173.132 2252 272
  174.137 518 63
  175.133 500 60
  175.149 2605 314
  181.100 496 60
  183.117 1204 145
  185.130 760 92
  185.139 474 57
  186.134 468 57
  187.148 1655 200
  190.912 747 90
  195.117 1144 138
  196.123 609 73
  197.133 1558 188
  198.135 526 63
  199.148 1694 204
  200.152 640 77
  201.164 1316 159
  207.116 701 85
  209.132 2464 297
  211.148 1313 158
  213.161 419 51
  221.132 476 57
  223.146 804 97
  225.163 576 70
  235.146 1021 123
  237.166 895 108
  239.183 581 70
  241.194 754 91
  247.151 570 69
  249.163 745 90
  251.180 890 107
  259.204 517 62
  261.162 788 95
  263.178 904 109
  265.194 891 107
  271.214 544 66
  272.215 431 52
  273.196 482 58
  275.177 725 87
  287.211 620 75
  289.193 686 83
  289.228 564 68
  291.209 468 57
  301.197 442 53
  303.203 423 51
  305.229 431 52
  319.239 485 58
  327.238 508 61
  329.258 480 58
  331.240 420 51
  343.239 541 65
  344.031 565 68
  345.251 664 80
  352.276 1030 124
  458.355 866 104
  549.416 853 103
  550.414 5357 646
  551.422 8280 999
  552.429 2797 337
  565.410 503 61
  567.418 1062 128
//