ACCESSION: MSBNK-MSSJ-MSJ00162
RECORD_TITLE: Peridinin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+H]+; CE 20 V.
DATE: 2019.05.09
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 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$NAME: Peridinin
CH$COMPOUND_CLASS: Natural product; carotenoids; xanthophyll
CH$FORMULA: C₃₉H₅₀O₇
CH$EXACT_MASS: 630.3557
CH$SMILES: C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)OC(=O)C)(C)O
CH$IUPAC: InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
CH$LINK: CHEMSPIDER 4451174
CH$LINK: INCHIKEY UYRDHEJRPVSJFM-VSWVFQEASA-N
CH$LINK: LIPIDBANK VCA0005
CH$LINK: PUBCHEM CID:5289155

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 631.3629

PK$SPLASH: splash10-0udi-0952172000-68b9367b74aec53dd8af
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  107.074 158 100
  109.088 93 59
  119.070 88 56
  121.087 204 130
  123.029 134 85
  125.044 102 65
  125.082 195 124
  133.087 214 136
  137.084 106 67
  145.086 106 67
  147.104 142 90
  149.041 82 52
  149.050 91 58
  149.083 376 239
  155.092 120 76
  157.088 120 76
  159.102 142 90
  163.098 194 123
  167.092 117 74
  171.103 264 168
  173.118 215 137
  175.059 249 158
  181.109 606 385
  189.115 130 83
  195.103 111 71
  197.120 168 107
  199.130 247 157
  200.144 204 130
  207.106 84 53
  209.120 119 76
  211.096 89 57
  211.129 171 109
  211.138 131 83
  222.127 90 57
  223.134 214 136
  224.136 104 66
  225.114 84 53
  233.114 128 81
  235.135 113 72
  237.149 658 418
  249.148 137 87
  261.156 95 60
  263.132 138 88
  271.136 83 53
  273.155 117 74
  289.202 105 67
  301.179 82 52
  307.153 97 62
  311.172 105 67
  313.182 109 69
  319.196 307 195
  325.179 92 59
  327.191 87 55
  329.183 117 74
  332.206 90 57
  337.183 81 52
  373.208 82 52
  379.193 107 68
  399.211 87 55
  413.205 105 67
  433.233 87 55
  460.261 99 63
  461.242 120 76
  461.261 101 64
  487.296 83 53
  489.306 87 55
  507.313 171 109
  517.324 106 67
  535.307 141 90
  535.328 346 220
  536.319 181 115
  553.326 1571 999
  553.349 268 170
  554.330 528 336
  554.347 200 127
  570.348 130 83
  571.328 128 81
  571.346 142 90
  572.345 130 83
  612.359 111 71
  613.352 149 95
  630.344 206 131
  630.355 97 62
  630.379 127 81
  631.362 509 324
  631.391 139 88
  632.377 135 86
//