ACCESSION: MSBNK-MSSJ-MSJ00136
RECORD_TITLE: beta,gamma-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 eV.
DATE: 2019.06.06
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$NAME: beta,gamma-Carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₆
CH$EXACT_MASS: 536.43820
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=C)CCCC2(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28,37H,5,15-16,23-24,29-30H2,1-4,6-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: INCHIKEY AFQPSLVGGMCBOR-JLTXGRSLSA-N
CH$LINK: PUBCHEM CID:102059853

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$FOCUSED_ION: ION_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 536.43765

PK$SPLASH: splash10-000i-0961140000-d519f7364a10e04595e3
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  81.07 5426 65
  95.086 10780 128
  105.07 12750 152
  107.086 8889 106
  109.102 12260 146
  119.086 23450 279
  120.092 5062 60
  121.101 13800 164
  123.117 13320 159
  133.102 14300 170
  135.117 6472 77
  137.133 7518 89
  143.086 5377 64
  144.093 4373 52
  145.101 20190 240
  147.117 12160 145
  149.133 8287 99
  157.102 17660 210
  158.108 6049 72
  159.117 15140 180
  161.133 11270 134
  163.148 10060 120
  169.102 7344 87
  171.117 16450 196
  172.123 4487 53
  173.133 12230 146
  175.149 21400 255
  176.155 4741 56
  177.164 22440 267
  183.117 9341 111
  185.132 13080 156
  187.148 9611 114
  189.164 10890 130
  195.117 6290 75
  197.133 15810 188
  199.148 8091 96
  201.164 12430 148
  203.18 10480 125
  209.133 16770 200
  211.148 12140 144
  213.164 7347 87
  214.171 5182 62
  215.18 8350 99
  221.133 5370 64
  223.149 9728 116
  225.164 6241 74
  227.18 7092 84
  235.148 5736 68
  237.164 5499 65
  239.18 9613 114
  241.195 9994 119
  243.21 9591 114
  251.18 4676 56
  253.196 6281 75
  254.203 10190 121
  255.21 10620 126
  263.179 4394 52
  265.195 6434 77
  267.211 19460 232
  268.216 6613 79
  269.227 14840 177
  279.211 5354 64
  280.218 4234 50
  281.226 11550 137
  282.231 5048 60
  291.211 4530 54
  293.226 5737 68
  295.241 4897 58
  305.226 4251 51
  307.242 6605 79
  320.25 5877 70
  321.258 9845 117
  323.273 4638 55
  333.258 7538 90
  345.258 5419 64
  346.265 6846 81
  359.273 8629 103
  399.304 6703 80
  411.305 5033 60
  412.311 4746 56
  413.319 5880 70
  429.352 5688 68
  444.375 45680 544
  445.378 16240 193
  521.415 5183 62
  535.431 56450 672
  535.471 10510 125
  536.437 83940 999
  537.441 33880 403
  538.445 6817 81
//