MassBank Record: MSJ00117

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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: MSJ00117
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 20 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$SPLASH: splash10-00or-0950330000-3ecc81d647cc323594bf
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  93.07 798 52
  95.085 930 60
  107.085 1277 83
  109.101 1722 111
  119.086 3924 254
  120.092 871 56
  121.101 2433 157
  123.117 1039 67
  131.086 1002 65
  133.101 2459 159
  134.106 851 55
  135.117 3836 248
  145.101 2905 188
  147.117 1474 95
  149.096 820 53
  149.132 778 50
  157.101 2179 141
  158.108 1017 66
  159.117 2899 188
  160.122 912 59
  161.132 1566 101
  169.099 871 56
  171.117 2002 130
  172.122 1090 71
  173.133 3501 227
  174.14 1031 67
  175.148 5692 368
  176.151 1105 71
  183.117 2384 154
  185.132 1616 105
  187.149 2902 188
  195.117 1304 84
  197.132 2808 182
  198.138 1048 68
  199.148 1159 75
  201.128 951 62
  201.163 2784 180
  203.142 1156 75
  209.131 3052 197
  210.138 863 56
  211.149 1738 112
  213.163 884 57
  217.158 1494 97
  219.176 1578 102
  221.132 1227 79
  223.147 1369 89
  225.164 1500 97
  235.148 1193 77
  237.163 1305 84
  239.179 1671 108
  249.164 793 51
  257.19 1509 98
  259.206 965 62
  265.195 1627 105
  270.197 1210 78
  271.204 1279 83
  272.211 1323 86
  275.179 1024 66
  277.193 814 53
  283.206 1935 125
  285.222 1409 91
  297.22 1419 92
  323.236 998 65
  337.254 919 59
  461.34 884 57
  476.365 15440 999
  477.369 6938 449
  478.37 1290 83
  568.37 1032 67
  568.427 9159 593
  569.312 5142 333
  569.43 5150 333
  570.318 1640 106
  570.439 1309 85
  571.234 1371 89
  571.311 856 55
//