ACCESSION: MSBNK-RIKEN_IMS-LQB00297
RECORD_TITLE: PI 36:4; 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 brain; TwoDicalId=38; MgfFile=160720_brain_AA_18_Neg; MgfId=634

CH$NAME: PI 36:4
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₇₉O₁₃P
CH$EXACT_MASS: 858.525832
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,37,40-45,48-52H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-,22-20-
CH$LINK: INCHIKEY VWRYMIZQLPXULA-JAXHXWBXSA-N
CH$LINK: PUBCHEM CID:138284476

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 8.301669
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 857.5197

PK$SPLASH: splash10-0a4i-0032010090-2131b53ab6bc849ea5af
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  78.958 1195 7
  96.969 429 2
  134.984 152 0
  152.53 58 0
  152.996 2814 17
  171.004 81 0
  177.09 91 0
  191.107 100 0
  204.992 70 0
  205.126 83 0
  205.195 450 2
  217.192 60 0
  223.0 5473 34
  225.191 54 0
  231.213 177 1
  240.272 151 0
  241.011 22210 141
  254.443 103 0
  255.232 24832 158
  259.021 1925 12
  259.23 432 2
  259.243 2400 15
  285.221 235 1
  295.904 42 0
  297.037 3926 25
  299.62 41 0
  301.225 80 0
  302.287 97 0
  302.335 73 0
  303.232 30661 195
  303.267 151 0
  315.012 41 0
  315.047 1775 11
  390.014 94 0
  391.224 16064 102
  392.222 69 0
  409.234 1734 11
  439.221 1685 10
  439.244 451 2
  457.233 63 0
  470.998 43 0
  472.618 56 0
  478.127 55 0
  481.134 43 0
  497.248 182 1
  501.583 43 0
  502.324 43 0
  507.189 50 0
  515.573 40 0
  551.537 132 0
  552.875 48 0
  553.275 18305 116
  554.324 45 0
  571.254 435 2
  571.285 4401 28
  601.269 3385 21
  601.313 145 0
  619.273 420 2
  619.309 101 0
  695.44 92 0
  695.465 133 0
  695.483 81 0
  797.674 45 0
  854.763 307 1
  854.812 468 2
  854.839 377 2
  854.895 60 0
  855.411 53 0
  856.333 50 0
  856.512 70 0
  856.575 81 0
  857.102 50 0
  857.309 113 0
  857.397 126 0
  857.513 156772 999
  857.625 305 1
  858.247 85 0
  858.38 82 0
  858.499 290 1
  858.53 429 2
  858.574 135 0
  858.716 46 0
//