ACCESSION: MSBNK-MSSJ-MSJ00161
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 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$NAME: Peridinin
CH$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$SPLASH: splash10-0ue9-0752094000-beb6d871ec8c2b473ba3
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  121.086 302 248
  125.081 259 213
  133.085 177 146
  145.087 260 213
  149.081 789 648
  157.083 152 125
  157.090 170 139
  163.098 293 241
  171.094 130 106
  171.104 238 196
  173.118 193 158
  181.107 651 534
  199.135 144 118
  211.132 553 454
  221.117 145 119
  223.135 199 163
  229.147 130 107
  233.104 172 141
  237.111 124 102
  237.149 608 499
  237.159 195 160
  245.126 162 133
  250.154 130 107
  251.111 133 109
  263.127 155 127
  277.147 164 135
  301.174 135 111
  305.132 175 144
  313.178 140 115
  315.198 131 108
  317.181 140 115
  319.195 316 260
  337.180 159 131
  489.311 137 112
  517.291 124 102
  517.308 183 150
  535.307 403 330
  535.328 227 187
  536.316 211 173
  553.322 1217 999
  553.345 499 410
  554.329 736 604
  570.324 206 169
  571.338 624 512
  572.342 372 305
  613.353 265 217
  614.351 145 119
  630.346 304 249
  630.376 292 239
  631.367 938 770
  632.368 232 190
//