ACCESSION: MSBNK-RIKEN_IMS-LQB00321
RECORD_TITLE: PI 38:6; 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 muscle; TwoDicalId=451; MgfFile=160824_Muscle_AA_Neg_19; MgfId=500

CH$NAME: PI 38:6
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₇₉O₁₃P
CH$EXACT_MASS: 882.525832
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O13P/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/h5,7,11-14,17-19,21-22,24,39,42-47,50-54H,3-4,6,8-10,15-16,20,23,25-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY IDBHHLONPONREV-DMQHYRIXSA-N
CH$LINK: PUBCHEM CID:138175443

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 8.108304
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 881.5164

PK$SPLASH: splash10-001i-0011000090-0e114ac26143913b8981
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  78.956 21 5
  96.972 10 2
  153.0 45 12
  222.998 65 17
  241.013 214 57
  253.217 10 2
  255.233 40 10
  259.025 50 13
  259.247 30 8
  279.23 362 97
  297.037 50 13
  303.212 55 14
  303.234 274 74
  309.28 20 5
  310.289 23 6
  329.248 46 12
  330.245 40 10
  415.187 15 4
  415.225 130 35
  433.24 25 6
  439.223 20 5
  465.241 45 12
  466.25 38 10
  481.306 10 2
  483.249 25 6
  484.263 15 4
  507.321 10 2
  577.255 80 21
  577.278 110 29
  595.271 35 9
  601.271 50 13
  601.291 40 10
  629.034 10 2
  642.516 16 4
  643.486 10 2
  719.453 11 2
  794.449 30 8
  794.504 60 16
  806.557 31 8
  807.484 20 5
  807.527 25 6
  807.539 35 9
  807.556 46 12
  821.593 15 4
  878.695 10 2
  881.516 3696 999
  881.579 67 18
  882.519 25 6
//