ACCESSION: MSBNK-MSSJ-MSJ00140
RECORD_TITLE: beta-Zeacarotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 eV.
DATE: 2019.05.10
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$NAME: beta-Zeacarotene
CH$NAME: 7',8'-Dihydro-beta,psi-carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₈
CH$EXACT_MASS: 538.45385
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
CH$LINK: CHEMSPIDER 4444348
CH$LINK: INCHIKEY MICBIPJWKDDGNL-FILYMEKXSA-N
CH$LINK: LIPIDBANK VCA1008
CH$LINK: PUBCHEM CID:5280790

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$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
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$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 538.45330

PK$SPLASH: splash10-0a4i-0941110000-e83578433b3c11c0cc58
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  81.070 1678 125
  83.086 917 68
  93.069 1424 106
  95.085 3518 261
  105.070 2193 163
  107.086 2452 182
  109.101 1888 140
  111.117 769.9 57
  119.086 8671 644
  120.090 1240 92
  121.101 5422 403
  123.117 2414 179
  131.087 692.9 51
  133.101 5386 400
  134.104 708.2 53
  135.117 1900 141
  137.133 2463 183
  143.085 1467 109
  145.101 3340 248
  147.116 3823 284
  149.132 1076 80
  157.101 5080 377
  158.106 887.6 66
  159.117 3732 277
  161.132 2996 223
  163.148 945 70
  169.102 1649 123
  171.117 3290 244
  173.134 2703 201
  175.148 1896 141
  177.164 8802 654
  178.167 904.3 67
  183.117 2456 182
  184.122 749 56
  185.133 3861 287
  187.149 2414 179
  188.153 762 57
  189.164 3264 243
  195.117 887 66
  197.133 3065 228
  199.148 4111 305
  200.151 910.4 68
  200.952 1251 93
  201.163 1169 87
  203.180 3689 274
  207.119 680.1 51
  209.133 2991 222
  210.137 859 64
  211.148 3989 296
  212.151 815.4 61
  213.163 2079 154
  214.168 816.9 61
  215.179 890 66
  221.132 1461 109
  223.147 1218 90
  225.163 1859 138
  227.178 1855 138
  229.193 992 74
  237.163 1079 80
  239.180 1432 106
  240.185 702 52
  241.194 1504 112
  243.211 3243 241
  244.216 1400 104
  251.180 844 63
  253.197 1263 94
  254.201 728.2 54
  255.210 1513 112
  263.180 667.4 50
  265.196 1249 93
  267.212 2699 201
  269.227 1372 102
  277.196 1004 75
  279.210 813 60
  281.224 774.4 58
  283.242 1019 76
  293.228 834 62
  295.241 1133 84
  309.257 13440 999
  310.260 3053 227
  321.256 850 63
  333.257 793 59
  335.273 1004 75
  401.319 7004 520
  402.324 2437 181
  444.372 1124 84
  446.390 1831 136
  537.337 1888 140
  537.444 1619 120
  538.453 5713 424
  539.457 3111 231
  540.459 792.4 59
  541.214 1176 8
//