ACCESSION: MSBNK-RIKEN_IMS-LQB00305
RECORD_TITLE: PI 36:1; 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 brain; TwoDicalId=307; MgfFile=160720_brain_EPA_06_Neg__never; MgfId=895

CH$NAME: PI 36:1
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₈₅O₁₃P
CH$EXACT_MASS: 864.572782
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CH$IUPAC: InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-
CH$LINK: INCHIKEY YOBFISPJJWPPTK-ZZEZOPTASA-N
CH$LINK: PUBCHEM CID:138306742

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 9.13166
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 863.5657

PK$SPLASH: splash10-03di-0020000090-1bf8745a2ebcb6a3a918
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  78.956 41 1
  96.964 30 0
  134.981 20 0
  152.992 216 6
  153.005 72 2
  171.008 20 0
  223.003 489 15
  241.012 1684 54
  255.231 438 14
  259.027 152 4
  281.248 2683 86
  282.37 41 1
  283.261 3443 110
  284.269 82 2
  297.038 387 12
  309.278 203 6
  315.039 121 3
  315.058 70 2
  327.214 50 1
  327.228 142 4
  355.268 59 1
  356.253 73 2
  417.232 90 2
  417.249 134 4
  419.255 1295 41
  420.278 33 1
  437.268 141 4
  552.316 40 1
  553.244 20 0
  553.303 53 1
  579.269 121 3
  579.289 92 2
  579.307 103 3
  581.277 331 10
  581.308 1745 56
  583.346 20 0
  597.3 40 1
  599.3 121 3
  599.33 264 8
  607.328 40 1
  701.5 73 2
  776.551 100 3
  790.512 143 4
  790.553 316 10
  860.812 90 2
  860.912 45 1
  863.482 101 3
  863.564 31049 999
  863.67 73 2
  864.565 163 5
//