ACCESSION: MSBNK-RIKEN_IMS-LQB00299
RECORD_TITLE: PI 36:5; 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 liver; TwoDicalId=62; MgfFile=160824_Liver_EPA_Neg_10; MgfId=378

CH$NAME: PI 36:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₇₇O₁₃P
CH$EXACT_MASS: 856.510182
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H77O13P/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/h5,7,11,13,17-18,20,22,26,28,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-,28-26-
CH$LINK: INCHIKEY FQGSWQFJOVVRRB-LPHKCNJWSA-N
CH$LINK: PUBCHEM CID:138154651

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 8.086141
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 855.5017

PK$SPLASH: splash10-0a4i-0021010090-4f65f64caebd929c94c9
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  78.957 95 3
  96.97 65 2
  121.066 25 0
  135.12 22 0
  152.995 352 12
  196.04 76 2
  203.179 55 1
  214.051 30 1
  222.998 432 15
  225.188 50 1
  241.01 2352 83
  254.433 25 0
  255.17 55 1
  255.231 3086 109
  257.213 86 3
  257.227 382 13
  259.021 183 6
  283.263 540 19
  284.265 503 17
  297.035 352 12
  301.214 2766 97
  311.201 48 1
  312.202 30 1
  315.043 141 4
  315.065 25 0
  356.194 25 0
  373.19 25 0
  374.2 20 0
  391.222 1769 62
  409.223 125 4
  409.249 66 2
  437.194 121 4
  437.218 121 4
  470.547 23 0
  480.282 105 3
  480.309 204 7
  481.285 18 0
  481.306 203 7
  517.544 15 0
  541.234 18 0
  551.477 15 0
  553.268 2424 85
  553.297 225 7
  571.284 694 24
  599.243 112 3
  599.258 270 9
  599.278 85 3
  617.258 55 1
  693.444 45 1
  705.45 40 1
  705.488 40 1
  781.52 30 1
  821.513 31 1
  823.465 31 1
  837.494 91 3
  837.526 130 4
  852.755 50 1
  852.791 70 2
  852.813 50 1
  855.027 34 1
  855.324 20 0
  855.401 65 2
  855.493 28235 999
  855.761 20 0
  856.091 20 0
  856.48 60 2
  856.513 55 1
//