ACCESSION: MSBNK-MSSJ-MSJ00135
RECORD_TITLE: Alpha-Carotene; ESI-QTOF; MS2; POSITIVE; ESI; M+; CE 20 eV.
DATE: 2019.01.09
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 16HP2005 to the Mass Spectrometry Society of Japan.

CH$NAME: Alpha-Carotene
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₆
CH$EXACT_MASS: 536.4382
CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C
CH$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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
CH$LINK: CHEMSPIDER 3571861
CH$LINK: INCHIKEY ANVAOWXLWRTKGA-JLTXGRSLSA-N
CH$LINK: LIPIDBANK VCA0009
CH$LINK: PUBCHEM CID:4369188

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 536.4377

PK$SPLASH: splash10-0075-0942320000-fe85f6b8b62767ba4f0a
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  95.085 1837 137
  105.07 796 59
  107.085 1278 95
  109.102 1140 85
  119.086 2979 222
  121.101 1784 133
  123.117 3320 248
  131.087 715 53
  133.102 2406 180
  135.117 775 58
  137.133 1626 121
  143.086 680 51
  145.102 5102 381
  147.117 1462 109
  157.102 1677 125
  159.117 1542 115
  161.133 1165 87
  169.098 799.9 60
  171.118 2682 200
  173.131 981 73
  175.148 1525 114
  177.164 3170 237
  183.117 1469 110
  185.133 2019 151
  187.148 695.8 52
  189.163 1452 108
  195.118 755 56
  197.132 3651 273
  198.138 1236 92
  199.147 1533 114
  201.164 664 50
  203.179 1629 122
  209.132 2117 158
  211.147 1628 122
  213.163 974.5 73
  221.131 751 56
  223.149 1908 142
  225.162 1019 76
  227.179 679.2 51
  229.192 763 57
  237.164 968 72
  239.179 1037 77
  241.195 1510 113
  243.211 1561 117
  251.179 901 67
  254.203 1363 102
  255.211 734.2 55
  267.211 2967 222
  281.226 785 59
  293.228 872 65
  307.242 832 62
  321.257 3552 265
  322.265 1557 116
  333.256 949 71
  359.271 828.8 62
  388.313 3987 298
  389.315 1343 100
  413.319 965 72
  429.351 987.5 74
  444.374 13380 999
  445.378 4696 351
  446.382 717.7 54
  480.373 984.8 74
  535.429 970.7 72
  536.437 7188 537
  537.341 941.6 70
  537.44 2664 199
//