ACCESSION: MSBNK-MSSJ-MSJ00149
RECORD_TITLE: Pyrrhoxanthinol; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; COLLISION_ENERGY 20 V
DATE: 2019.05.15
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 was 20 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$NAME: Pyrrhoxanthinol
CH$COMPOUND_CLASS: Natural product; carotenoids, Xanthophyll
CH$FORMULA: C₃₇H₄₆O₅
CH$EXACT_MASS: 570.33453
CH$SMILES: CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C\2/C=C(C(=O)O2)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C
CH$IUPAC: InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/s1
CH$LINK: CHEMSPIDER 24607936
CH$LINK: INCHIKEY JPHOIGCQEIPBBI-RHYXJIAFSA-N
CH$LINK: PUBCHEM CID:134741793

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 A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 571.34180

PK$SPLASH: splash10-0fk9-0221090000-2ac4f11128ed3b0f74af
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  109.088 146.0 15
  121.088 520.0 53
  123.029 320.0 32
  123.103 153.8 16
  125.045 156.0 16
  133.088 240.7 24
  135.066 123.0 12
  135.102 141.5 14
  137.083 155.0 16
  145.090 159.0 16
  147.104 145.0 15
  149.043 169.3 17
  149.083 106.0 11
  157.086 375.0 38
  159.103 171.0 17
  161.045 207.0 21
  161.082 205.0 21
  161.117 109.7 11
  163.097 374.9 38
  167.092 191.6 19
  167.099 107.4 11
  169.084 219.0 22
  171.103 291.6 30
  173.120 234.8 24
  175.059 140.0 14
  175.095 138.2 14
  181.111 723.3 73
  185.082 122.0 12
  185.120 157.0 16
  186.126 113.8 12
  187.061 128.0 13
  187.101 143.8 15
  189.110 115.6 12
  193.088 116.0 12
  195.096 115.9 12
  199.098 179.0 18
  199.133 241.5 24
  205.104 105.0 11
  207.105 169.1 17
  211.135 611.2 62
  212.137 140.0 14
  217.148 114.6 12
  221.105 259.2 26
  222.124 104.0 11
  223.134 279.7 28
  225.113 112.0 11
  225.151 272.0 28
  229.137 100.2 10
  229.147 133.7 14
  231.160 148.0 15
  233.105 315.6 32
  235.134 235.0 24
  237.112 252.0 25
  237.149 300.6 30
  241.147 236.0 24
  243.098 121.5 12
  245.142 124.1 13
  246.133 124.1 13
  247.132 194.0 20
  249.147 191.6 19
  249.156 140.4 14
  251.113 276.8 28
  251.130 149.2 15
  255.164 112.2 11
  259.134 186.9 19
  261.115 137.0 14
  261.143 129.0 13
  263.120 158.0 16
  271.139 132.0 13
  275.163 128.0 13
  277.148 122.0 12
  277.181 143.0 14
  281.143 146.0 15
  291.200 191.0 19
  293.189 134.3 14
  303.141 111.5 11
  305.137 108.5 11
  311.166 191.8 19
  313.178 261.0 26
  315.197 181.0 18
  317.186 157.4 16
  319.192 473.1 48
  320.205 302.3 31
  329.169 165.6 17
  333.212 137.3 14
  337.205 559.0 57
  338.212 102.4 10
  341.164 185.8 19
  355.181 201.8 20
  369.190 120.8 12
  369.213 124.1 13
  385.205 99.0 10
  389.197 102.0 10
  391.213 116.0 12
  397.220 119.4 12
  415.235 100.8 10
  416.213 120.2 12
  417.197 110.9 11
  441.230 127.0 13
  451.255 110.0 11
  461.234 107.0 11
  479.259 108.7 11
  487.289 130.3 13
  497.259 173.0 17
  507.326 318.3 32
  509.323 139.9 14
  509.344 258.2 26
  517.307 285.0 29
  518.305 100.4 10
  525.328 292.3 30
  527.344 211.0 21
  528.358 115.8 12
  534.305 113.0 11
  535.319 699.0 71
  536.314 286.9 29
  536.337 234.0 24
  537.324 114.0 12
  552.320 175.6 18
  553.329 5433.0 549
  554.321 1078.0 109
  554.340 1114.0 113
  555.325 169.8 17
  570.331 673.7 68
  571.342 9880.0 999
  572.344 3791.0 383
  572.411 133.2 13
  573.337 482.3 49
  573.357 327.8 33
  574.375 126.0 13
//