ACCESSION: MSBNK-RIKEN_IMS-LQB00326
RECORD_TITLE: PI 40:8; 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=629; MgfFile=160824_Muscle_AA_Neg_17; MgfId=561

CH$NAME: PI 40:8
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₉H₇₉O₁₃P
CH$EXACT_MASS: 906.525832
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C49H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,41,44-49,52-56H,3-4,9-10,15-16,21-22,27-40H2,1-2H3,(H,57,58)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-
CH$LINK: INCHIKEY YBEMGRPVONAHOT-CKKCRWTASA-N
CH$LINK: PUBCHEM CID:138302649

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 8.06666
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 905.5183

PK$SPLASH: splash10-0a4i-0011000009-7adaabdaebfd0c704a9c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  134.985 9 7
  152.989 9 7
  222.999 36 31
  241.011 101 87
  255.232 22 19
  259.241 17 14
  279.229 20 17
  283.255 12 10
  297.039 15 13
  303.23 182 157
  303.247 35 30
  315.04 18 15
  327.224 9 7
  375.215 6 5
  415.226 17 14
  419.26 15 13
  436.299 6 5
  439.216 53 46
  439.24 27 23
  569.635 6 5
  577.267 6 5
  601.271 55 47
  601.294 39 33
  619.283 35 30
  705.437 6 5
  743.452 14 12
  823.496 25 21
  823.55 23 19
  829.524 6 5
  831.517 18 15
  844.577 6 5
  845.395 6 5
  845.465 6 5
  873.496 9 7
  887.476 7 6
  887.58 7 6
  902.654 11 9
  905.468 263 228
  905.514 1152 999
  905.609 19 16
  906.51 10 8
//