ACCESSION: MSBNK-RIKEN_IMS-LQB00677
RECORD_TITLE: PI 34:0; 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 brain; TwoDicalId=361; MgfFile=160720_brain_normal_03_Neg; MgfId=804

CH$NAME: PI 34:0
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₃H₈₃O₁₃P
CH$EXACT_MASS: 839.0999999999999
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C43H83O13P/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/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)
CH$LINK: INCHIKEY NEXFZIYXCPIHEF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:75251680

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 9.02943
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 837.5479

PK$SPLASH: splash10-000i-0020000090-4671cc5fd67587d9f1d3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  78.961 153 5
  96.967 63 2
  134.989 30 1
  152.997 406 14
  155.004 20 0
  223.003 265 9
  241.012 1427 51
  255.234 1511 54
  259.021 153 5
  259.037 40 1
  281.239 61 2
  283.262 3165 114
  285.272 82 2
  286.266 50 1
  297.032 153 5
  297.043 82 2
  315.047 80 2
  328.239 70 2
  329.245 121 4
  330.245 80 2
  391.223 143 5
  391.248 55 1
  419.255 1089 39
  420.233 61 2
  421.253 121 4
  422.264 90 3
  437.259 81 2
  437.274 272 9
  482.922 20 0
  484.236 20 0
  499.954 20 0
  553.244 40 1
  553.277 215 7
  571.252 20 0
  571.296 33 1
  581.277 255 9
  581.305 947 34
  581.349 81 2
  599.298 81 2
  599.32 203 7
  611.955 20 0
  673.472 63 2
  695.456 70 2
  749.489 84 3
  749.522 40 1
  750.489 236 8
  750.517 622 22
  750.551 71 2
  834.887 60 2
  834.942 100 3
  836.549 46 1
  836.638 40 1
  837.452 61 2
  837.551 27720 999
  837.621 466 16
  838.559 73 2
//