ACCESSION: MSBNK-RIKEN_IMS-LQB00702
RECORD_TITLE: PI 38:5; 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=44; MgfFile=160720_brain_AA_18_Neg; MgfId=663

CH$NAME: PI 38:5
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₈₁O₁₃P
CH$EXACT_MASS: 884.541482
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,39,42-47,50-54H,3-4,6,8-10,12,14-16,20,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY XGZVRASBCZTHNO-HAGCXRLMSA-N
CH$LINK: PUBCHEM CID:138296016

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 8.353221
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 883.532

PK$SPLASH: splash10-001i-0021000090-bab03a8769af14734adf
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  78.958 474 4
  96.968 198 2
  134.982 51 0
  152.993 1604 16
  153.999 28 0
  171.006 40 0
  177.095 25 0
  204.994 25 0
  205.193 233 2
  222.999 2444 24
  231.208 45 0
  240.256 35 0
  240.273 30 0
  241.011 8125 82
  255.223 65 0
  259.021 734 7
  259.242 1039 10
  280.373 76 0
  281.247 12258 123
  282.253 51 0
  283.232 35 0
  283.251 45 0
  284.25 76 0
  285.216 50 0
  285.229 35 0
  287.28 35 0
  297.035 1642 16
  302.292 82 0
  303.231 12286 124
  303.276 63 0
  315.044 561 5
  327.231 150 1
  328.226 65 0
  328.239 121 1
  329.252 15 0
  331.263 1051 10
  332.263 770 7
  417.241 5934 59
  417.285 74 0
  435.225 59 0
  435.25 496 5
  439.222 928 9
  457.239 35 0
  463.223 80 0
  464.218 84 0
  467.258 576 5
  468.256 514 5
  481.232 31 0
  481.641 21 0
  482.226 48 0
  485.271 359 3
  486.238 25 0
  486.264 70 0
  486.284 80 0
  505.253 21 0
  523.265 50 0
  527.242 20 0
  577.461 46 0
  579.234 40 0
  579.292 7855 79
  580.296 32 0
  597.297 1963 19
  601.254 219 2
  601.277 1116 11
  601.296 225 2
  619.277 146 1
  619.299 35 0
  619.321 30 0
  721.437 20 0
  721.463 50 0
  721.487 75 0
  723.489 25 0
  795.461 30 0
  795.484 40 0
  795.508 60 0
  795.542 35 0
  796.432 45 0
  796.468 271 2
  796.499 1661 16
  798.63 33 0
  801.531 16 0
  823.64 21 0
  851.485 35 0
  880.646 30 0
  880.688 55 0
  880.702 60 0
  880.736 197 1
  880.769 146 1
  880.8 50 0
  880.853 50 0
  881.516 30 0
  882.472 50 0
  882.588 50 0
  883.38 33 0
  883.436 90 0
  883.531 98937 999
  883.614 165 1
  884.033 42 0
  884.267 31 0
  884.507 173 1
  884.536 397 4
  884.56 163 1
//