ACCESSION: MSBNK-MSSJ-MSJ00143
RECORD_TITLE: Torulene; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V
DATE: 2019.06.13
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$NAME: Torulene
CH$NAME: Torulin
CH$COMPOUND_CLASS: Natural product; carotenoids, carotene
CH$FORMULA: C₄₀H₅₄
CH$EXACT_MASS: 534.42255
CH$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/C=C(\C)/C=C/C=C(C)C)/C)/C
CH$IUPAC: InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
CH$LINK: CHEMSPIDER 4444665
CH$LINK: INCHIKEY AIBOHNYYKWYQMM-MXBSLTGDSA-N
CH$LINK: LIPIDBANK VCA1006
CH$LINK: PUBCHEM CID:5281253

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 535.42982

PK$SPLASH: splash10-001i-0941060000-d708f686873f597b882f
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  95.086 2933 79
  105.070 2082 56
  107.086 2823 76
  109.101 5004 135
  119.086 6966 187
  121.101 4265 115
  123.116 3186 86
  133.101 3613 97
  135.118 2961 80
  137.132 2335 63
  145.102 6611 178
  147.116 3332 90
  157.101 5643 152
  159.117 4807 129
  161.133 3915 105
  169.102 2451 66
  171.117 4302 116
  173.132 4678 126
  175.149 4149 112
  177.164 5678 153
  183.117 4111 111
  185.133 3466 93
  187.148 3980 107
  189.163 2463 66
  195.117 2205 59
  197.133 4184 113
  199.148 4402 118
  201.164 3347 90
  209.133 6130 165
  211.148 4259 115
  213.163 2017 54
  221.133 2268 61
  223.149 3757 101
  225.163 1990 54
  235.147 2538 68
  237.164 2732 73
  239.179 1982 53
  243.211 2887 78
  247.149 2227 60
  249.163 3226 87
  261.162 2580 69
  263.179 2362 64
  267.212 2014 54
  273.164 2299 62
  275.179 2854 77
  287.180 3367 91
  289.195 1936 52
  315.211 2176 59
  343.242 2161 58
  357.258 2027 55
  397.289 3319 89
  398.294 2019 54
  465.351 3234 87
  491.369 2181 59
  519.398 5434 146
  520.402 2216 60
  533.342 1964 53
  533.415 8712 234
  534.422 37120 999
  535.426 17140 461
  536.429 3540 95
//