MassBank Record: MSJ00115

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Zeaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00115
RECORD_TITLE: Zeaxanthin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V
DATE: 2019.02.26
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$NAME: Zeaxanthin
CH$COMPOUND_CLASS: Natural products; Carotenoids, Xanthophyll
CH$FORMULA: C40H56O2
CH$EXACT_MASS: 568.4280
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
CH$IUPAC: InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
CH$LINK: CHEMSPIDER 4444421
CH$LINK: INCHIKEY JKQXZKUSFCKOGQ-QAYBQHTQSA-N
CH$LINK: LIPIDBANK VCA0007
CH$LINK: PUBCHEM CID:5280899
CH$LINK: COMPTOX DTXSID5046807

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: CONE_VOLTAGE 10 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 569.4353

PK$SPLASH: splash10-00or-0960430000-8996d3474c2f84178dd0
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  93.07 955 59
  95.086 1017 63
  107.086 1821 112
  109.101 1728 106
  119.086 3826 235
  120.093 1580 97
  121.102 2211 136
  123.118 1001 62
  131.086 981 60
  133.102 3964 244
  135.117 4861 299
  145.101 5024 309
  147.117 1889 116
  157.101 2405 148
  158.106 1100 68
  159.116 2899 178
  161.131 1353 83
  169.102 1372 84
  171.117 2206 136
  172.122 1299 80
  173.133 2929 180
  175.149 7343 452
  176.151 1505 93
  183.118 2134 131
  184.122 1032 63
  185.132 2242 138
  187.149 3153 194
  195.118 1301 80
  197.133 2297 141
  199.148 1432 88
  201.164 2452 151
  203.142 909 56
  209.133 2941 181
  211.147 2126 131
  213.165 1367 84
  217.158 1973 121
  219.175 1256 77
  221.131 937.4 58
  223.149 2141 132
  225.164 1310 81
  226.953 1794 110
  235.148 1091 67
  237.163 1546 95
  239.18 1748 108
  241.195 1089 67
  249.164 1087 67
  253.196 1187 73
  257.189 1472 91
  259.207 1043 64
  265.196 2190 135
  270.197 1013 62
  271.204 1266 78
  272.208 1191 73
  272.219 825.9 51
  275.179 1001 62
  277.193 964.5 59
  283.206 1894 116
  285.221 1003 62
  297.219 826.4 51
  298.917 3120 192
  323.242 853.3 52
  337.252 1059 65
  366.903 4495 276
  415.299 1049 65
  434.891 2465 152
  461.341 1050 65
  476.365 16240 999
  477.368 7770 478
  478.371 1341 82
  550.416 897.5 55
  551.423 961.5 59
  568.426 9710 597
  569.312 2721 167
  569.432 7212 444
  570.317 1241 76
  570.434 1458 90
  571.231 1443 89
//