ACCESSION: MSBNK-RIKEN_IMS-LQB00728
RECORD_TITLE: PS 38:5; 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 lung; TwoDicalId=599; MgfFile=160901_Lung_normal_Neg_01_sute; MgfId=394

CH$NAME: PS 38:5
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₄H₇₆NO₁₀P
CH$EXACT_MASS: 809.520682
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,40-41H,3-4,6,8-10,12,14-16,20,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,21-18-,24-22-
CH$LINK: INCHIKEY YEPDLFVZBAYNRO-HAGCXRLMSA-N
CH$LINK: PUBCHEM CID:138303740

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 8.38092
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 808.5045

PK$SPLASH: splash10-0ac0-0193500860-99f83326c70c7b49f6ef
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  152.998 182 337
  255.231 234 434
  264.962 20 37
  267.201 20 37
  269.228 20 37
  271.22 30 55
  279.233 104 192
  280.238 60 111
  281.244 539 999
  281.256 276 512
  283.262 71 131
  284.273 50 92
  303.214 70 129
  303.233 173 320
  303.25 61 113
  329.245 50 92
  345.233 61 113
  391.229 63 116
  409.223 40 74
  417.223 111 205
  417.244 255 473
  417.267 50 92
  419.25 60 111
  435.237 81 150
  435.26 110 204
  439.212 53 98
  457.219 33 61
  720.463 23 42
  721.429 92 170
  721.471 490 909
  721.491 255 473
  721.516 142 263
  726.521 20 37
  734.515 40 74
  745.522 23 42
  746.474 90 166
  746.494 81 150
  746.516 81 150
  790.538 80 148
  808.457 72 133
  808.492 357 662
  808.519 459 851
  808.554 205 380
//