ACCESSION: MSBNK-RIKEN_IMS-LQB00323
RECORD_TITLE: PI 39:4; 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 spleen; TwoDicalId=645; MgfFile=160729_spleen_AA_18_Neg; MgfId=813

CH$NAME: PI 39:4
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₈H₈₅O₁₃P
CH$EXACT_MASS: 900.572782
CH$SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)60-40(39-59-62(56,57)61-48-46(54)44(52)43(51)45(53)47(48)55)38-58-41(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,40,43-48,51-55H,3-4,6,8-10,12,14-16,18,20-22,24,26-39H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,25-23-
CH$LINK: INCHIKEY XVUQPQHEPXKWNS-PEDPXMNESA-N
CH$LINK: PUBCHEM CID:138300906

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 9.006672
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 899.5654

PK$SPLASH: splash10-0002-0010000090-574d4420d5f7cd416bdd
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  152.997 20 4
  223.002 131 29
  240.995 71 15
  241.015 337 75
  255.232 20 4
  259.023 30 6
  259.244 43 9
  283.26 20 4
  297.031 100 22
  297.277 481 108
  297.29 83 18
  298.277 20 4
  303.213 80 18
  303.232 499 112
  315.056 51 11
  405.277 20 4
  433.271 306 68
  435.276 30 6
  439.23 50 11
  451.283 50 11
  595.299 132 29
  595.325 245 55
  595.353 81 18
  595.392 40 9
  601.262 91 20
  601.29 100 22
  613.291 33 7
  613.338 112 25
  687.536 60 13
  709.505 20 4
  738.544 20 4
  739.535 20 4
  817.578 20 4
  821.51 30 6
  825.533 23 5
  825.581 70 15
  861.625 23 5
  867.548 31 6
  896.741 50 11
  899.278 20 4
  899.491 186 41
  899.549 4147 934
  899.574 4438 999
  899.65 128 28
  900.592 43 9
//