MassBank Record: MSJ00138

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beta-Carotene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M]+; COLLISION_ENERGY 20 eV.

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

ACCESSION: MSJ00138
RECORD_TITLE: beta-Carotene; 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$NAME: beta-Carotene
CH$NAME: beta,beta-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/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: CHEMSPIDER 4444129
CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N
CH$LINK: LIPIDBANK VCA0001
CH$LINK: PUBCHEM CID:5280489

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$SPLASH: splash10-000f-0951420000-f6c53d027867ec45d74d
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  95.086 48320 105
  105.071 26320 57
  107.086 41280 90
  109.102 37590 82
  119.086 109200 238
  120.092 24760 54
  121.102 78750 172
  123.117 57510 125
  133.102 60350 132
  135.117 31010 68
  137.133 46430 101
  145.102 55470 121
  147.117 54860 120
  149.133 27300 60
  157.102 61550 134
  159.117 57920 126
  161.133 53030 116
  169.102 29040 63
  171.117 82330 180
  173.133 40910 89
  175.149 64730 141
  177.164 141200 308
  183.117 43190 94
  185.133 57980 127
  187.148 39050 85
  189.164 55150 120
  197.133 52500 115
  199.148 33440 73
  201.164 35970 78
  203.18 72020 157
  209.133 68430 149
  211.148 52990 116
  213.164 29050 63
  215.18 26940 59
  223.149 41730 91
  225.164 23970 52
  227.18 28090 61
  235.149 25050 55
  237.164 23680 52
  239.18 44840 98
  241.195 51170 112
  243.211 42740 93
  253.195 31290 68
  254.203 44110 96
  255.211 53500 117
  267.211 85870 187
  268.217 32260 70
  269.226 42300 92
  279.211 26630 58
  281.226 34070 74
  293.227 26000 57
  307.242 43750 95
  323.274 36850 80
  333.258 30660 67
  338.297 32870 72
  346.265 27730 61
  359.274 28880 63
  399.305 26680 58
  429.352 46360 101
  430.358 26000 57
  444.376 457800 999
  445.379 165800 362
  446.382 23390 51
  535.431 95130 208
  536.438 199100 434
  537.442 78530 171
//