ACCESSION: MSBNK-RIKEN_IMS-LQB00294
RECORD_TITLE: PI 34:2; 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=393; MgfFile=160824_Muscle_normal_Neg_01_sute; MgfId=591

CH$NAME: PI 34:2
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₃H₇₉O₁₃P
CH$EXACT_MASS: 834.525832
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-
CH$LINK: INCHIKEY BSNJSZUDOMPYIR-BCTRXSSUSA-N
CH$LINK: PUBCHEM CID:138130059

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 8.304277
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 833.5168

PK$SPLASH: splash10-001i-0030000090-440e82c6fdfe7f8d3a57
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  78.959 55 5
  96.964 20 1
  134.987 20 1
  152.996 193 18
  223.0 226 21
  241.01 805 76
  251.204 21 1
  253.208 76 7
  253.221 86 8
  255.233 978 92
  256.236 15 1
  259.02 105 9
  278.35 16 1
  279.232 1279 121
  281.248 247 23
  283.26 85 8
  297.038 153 14
  315.04 45 4
  315.065 30 2
  327.226 26 2
  391.214 159 15
  391.231 183 17
  409.24 45 4
  415.226 330 31
  415.256 60 5
  417.212 25 2
  417.239 110 10
  433.233 30 2
  435.252 38 3
  436.273 20 1
  551.276 10 0
  553.256 153 14
  553.273 163 15
  553.293 111 10
  553.314 30 2
  571.258 30 2
  571.298 75 7
  577.253 95 8
  577.283 279 26
  579.269 50 4
  579.302 45 4
  581.288 15 1
  595.293 70 6
  597.302 10 0
  647.954 10 0
  671.441 16 1
  745.485 16 1
  746.495 85 8
  759.539 38 3
  783.476 16 1
  801.511 15 1
  830.834 50 4
  830.89 30 2
  833.143 15 1
  833.397 20 1
  833.443 106 10
  833.516 10563 999
  833.711 15 1
  834.519 30 2
  837.961 15 1
//