ACCESSION: MSBNK-RIKEN_IMS-LQB00289
RECORD_TITLE: PI 32:0; LC-ESI-QTOF; MS2
DATE: 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 muscle; TwoDicalId=438; MgfFile=160824_Muscle_EPA_Neg_07; MgfId=499

CH$NAME: PI 32:0
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₁H₇₉O₁₃P
CH$EXACT_MASS: 811.0459999999999
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)
CH$LINK: INCHIKEY IBUKXRINTKQBRQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14185941

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 8.517325
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 809.5172

PK$SPLASH: splash10-0a4i-0025100090-122933fd2abf1cb17c3c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  140.013 25 38
  152.995 12 18
  196.036 27 42
  229.198 32 49
  241.011 15 23
  255.233 76 118
  257.222 13 20
  257.234 40 62
  258.229 25 38
  283.23 20 31
  283.24 89 138
  283.258 31 48
  283.266 16 24
  284.249 122 190
  298.23 10 15
  301.203 50 77
  301.221 153 238
  302.204 19 29
  302.224 116 180
  327.226 244 380
  327.24 102 158
  327.249 30 46
  328.236 294 457
  329.247 12 18
  391.221 34 52
  419.248 9 14
  447.299 12 18
  464.306 17 26
  465.315 17 26
  480.26 16 24
  481.251 12 18
  498.266 101 157
  499.259 60 93
  506.272 7 10
  507.266 13 20
  524.284 10 15
  525.275 19 29
  553.271 25 38
  571.286 7 10
  722.477 22 34
  762.507 9 14
  777.483 19 29
  791.537 13 20
  809.401 10 15
  809.453 85 132
  809.465 153 238
  809.485 642 999
  809.503 367 571
  809.517 197 306
  809.529 142 221
  809.541 101 157
  809.565 50 77
//