ACCESSION: MSBNK-RIKEN_IMS-LQB00704
RECORD_TITLE: PI 38:6; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse small intestine; TwoDicalId=894; MgfFile=160907_Small_Intestine_EPA_Neg_06; MgfId=770

CH$NAME: PI 38:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₇₉O₁₃P
CH$EXACT_MASS: 882.525832
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,21-18-,24-22-,30-28-
CH$LINK: INCHIKEY ZHEIBMBVWLKKJS-HHHWHCSPSA-N
CH$LINK: PUBCHEM CID:138312827

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.1139
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 881.5175

PK$SPLASH: splash10-001i-0020000090-713261e1d70d322ec80a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  152.994 50 22
  168.048 20 8
  223.004 30 13
  241.014 265 117
  257.226 40 17
  281.246 244 108
  283.268 43 19
  301.213 172 76
  415.225 20 8
  417.234 130 57
  437.21 20 8
  519.859 20 8
  577.267 20 8
  579.29 152 67
  597.305 50 22
  807.523 40 17
  821.503 20 8
  863.513 30 13
  875.9 21 9
  881.511 2256 999
  882.519 30 13
//