ACCESSION: MSBNK-RIKEN_IMS-LQB00324
RECORD_TITLE: PI 40:5; 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 brain; TwoDicalId=274; MgfFile=160720_brain_EPA_06_Neg__never; MgfId=790

CH$NAME: PI 40:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₈₅O₁₃P
CH$EXACT_MASS: 912.572782
CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24,26,41,44-49,52-56H,3-5,7,9-11,13,15-16,21-23,25,27-40H2,1-2H3,(H,57,58)/b8-6-,14-12-,19-17-,20-18-,26-24-
CH$LINK: INCHIKEY QUFNTZNEDJYRSX-QWBVDZTBSA-N
CH$LINK: PUBCHEM CID:138247874

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 8.774894
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 911.5637

PK$SPLASH: splash10-03di-0011000009-171371268a8e2da0222a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  152.994 151 14
  223.0 266 25
  240.998 61 5
  241.013 480 46
  259.023 73 7
  259.241 40 3
  283.236 50 4
  283.255 376 36
  283.266 611 58
  285.259 40 3
  297.036 81 7
  303.213 81 7
  303.234 653 62
  309.255 60 5
  309.281 357 34
  315.045 103 9
  328.235 20 1
  329.25 388 37
  419.254 275 26
  419.272 71 6
  437.264 43 4
  439.209 33 3
  439.259 20 1
  445.263 234 22
  445.285 91 8
  463.249 30 2
  465.245 50 4
  496.279 20 1
  502.357 20 1
  506.406 20 1
  581.277 50 4
  581.313 224 21
  581.34 91 8
  599.301 70 6
  599.343 60 5
  601.281 83 7
  607.325 315 30
  625.337 60 5
  627.289 70 6
  723.479 20 1
  749.495 40 3
  751.513 20 1
  821.552 30 2
  824.555 33 3
  826.669 33 3
  829.504 30 2
  885.541 183 17
  885.559 61 5
  885.592 60 5
  908.631 20 1
  908.703 50 4
  911.344 20 1
  911.492 194 18
  911.565 10394 999
  912.568 82 7
//