ACCESSION: MSBNK-MSSJ-MSJ00163
RECORD_TITLE: Peridinin; LC-ESI-QTOF; MS2; POSITIVE; ESI; [M+Na]+; 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$FOCUSED_ION: ION_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_M/Z 653.3449

PK$SPLASH: splash10-0udi-0000009000-d8ec35e9c5c3a8a72202
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  530.893 47 12
  542.977 45 12
  561.296 84 22
  570.856 61 16
  575.312 102 26
  593.329 81 21
  635.342 113 29
  643.056 40 10
  652.923 42 11
  653.346 3881 999
  653.379 524 135
  653.429 51 13
  654.349 1326 341
  655.362 77 20
  655.383 87 22
//