ACCESSION: MSBNK-RIKEN_IMS-LQB00296
RECORD_TITLE: PI 36:3; 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=266; MgfFile=160907_Small_Intestine_DHA_Neg_15; MgfId=822

CH$NAME: PI 36:3
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₈₁O₁₃P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37,40-45,48-52H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-
CH$LINK: INCHIKEY UIRZYDCTGNCXNQ-SVNQLWEDSA-N
CH$LINK: PUBCHEM CID:138271538

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 8.410888
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 859.5347

PK$SPLASH: splash10-0a4i-0020000090-6adacceb812534df79f0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  152.994 151 13
  223.001 204 17
  241.011 673 58
  255.232 765 66
  256.231 20 1
  259.022 50 4
  261.255 20 1
  277.218 132 11
  279.237 30 2
  281.246 91 7
  283.264 294 25
  284.265 39 3
  293.207 122 10
  293.224 60 5
  294.213 161 13
  296.232 20 1
  297.036 133 11
  305.246 663 57
  315.047 40 3
  391.224 500 43
  392.223 20 1
  409.235 30 2
  417.24 50 4
  419.254 74 6
  441.235 74 6
  501.362 20 1
  553.273 265 22
  571.28 153 13
  579.278 20 1
  581.301 102 8
  599.343 20 1
  603.288 91 7
  697.471 100 8
  777.549 23 1
  784.531 149 12
  785.525 41 3
  785.552 396 34
  798.572 23 1
  799.533 70 6
  799.587 121 10
  827.51 70 6
  856.826 71 6
  859.53 11584 999
  859.644 43 3
  860.519 30 2
//