ACCESSION: MSBNK-MSSJ-MSJ00145
RECORD_TITLE: zeta-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V
DATE: 2019.06.14
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 is 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$NAME: zeta-Carotene
CH$NAME: All-trans-zeta-carotene
CH$NAME: xi-Carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₆₀
CH$EXACT_MASS: 540.46950
CH$SMILES: CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C
CH$IUPAC: InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
CH$LINK: CHEMSPIDER 4444346
CH$LINK: INCHIKEY BIWLELKAFXRPDE-WTXAYMOSSA-N
CH$LINK: PUBCHEM CID:5280788

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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 Methanol-CH3CN (35:65) as a mobile phase at a flow rate of 0.4 mL/min.

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 541.47677

PK$SPLASH: splash10-0006-0792060000-623951450a79a2dbed26
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  104.752 18 174
  106.076 62 490
  108.095 52 642
  111.093 18 131
  117.837 31 522
  120.974 25 762
  121.122 18 72
  122.105 124 435
  133.082 18 626
  134.093 18 72
  134.788 21 404
  136.829 19 648
  142.966 25 117
  144.670 21 520
  146.100 50 74
  146.134 19 806
  147.957 21 52
  148.118 89 70
  148.752 27 512
  150.637 18 106
  152.934 20 52
  157.089 30 324
  157.102 561 50
  157.141 32 66
  158.114 70 496
  159.759 20 74
  160.119 128 356
  161.144 44 54
  162.653 30 320
  168.669 18 112
  171.101 18 324
  171.725 21 72
  173.020 24 441
  175.134 40 200
  176.153 55 254
  181.101 19 122
  183.117 211 58
  185.110 19 231
  187.127 28 298
  188.636 18 207
  190.179 18 118
  194.109 18 52
  196.252 22 114
  198.899 18 309
  200.145 71 59
  200.158 53 256
  201.165 443 290
  204.196 21 70
  205.191 121 56
  207.115 18 69
  209.122 120 117
  210.904 21 465
  212.144 20 68
  212.749 24 279
  215.164 36 190
  217.156 19 96
  222.330 22 144
  223.147 249 71
  224.157 122 84
  225.156 146 110
  225.168 191 69
  226.951 18 134
  228.520 23 63
  239.175 83 68
  239.670 20 61
  241.154 20 170
  242.203 20 122
  243.207 211 67
  243.216 116 90
  250.179 20 121
  252.657 27 219
  254.285 29 58
  256.276 36 69
  257.919 19 53
  263.174 52 68
  265.182 18 98
  266.218 30 190
  269.216 44 153
  270.235 53 194
  281.217 21 62
  291.207 37 51
  292.218 18 80
  308.516 22 75
  309.247 129 149
  311.270 83 67
  321.250 21 108
  322.260 47 137
  323.276 237 67
  334.260 59 98
  337.275 76 167
  346.264 21 80
  348.290 35 66
  362.924 20 56
  379.838 27 111
  391.318 50 132
  403.182 20 830
  403.446 25 138
  404.333 239 139
  539.313 18 263
  540.197 18 230
  541.436 19 999
  541.474 1731 293
  542.350 19 553
//