ACCESSION: MSBNK-RIKEN_IMS-LQB00341
RECORD_TITLE: PS 36:3; 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=1415; MgfFile=160901_Lung_EPA_Neg_10; MgfId=509

CH$NAME: PS 36:3
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₂H₇₆NO₁₀P
CH$EXACT_MASS: 785.520682
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b14-12-,19-17-,20-18-
CH$LINK: INCHIKEY MWONMGIZXLAUBR-RQOIEFAZSA-N
CH$LINK: PUBCHEM CID:138215295

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 8.441325
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 784.5134

PK$SPLASH: splash10-003s-0090102500-aacd8408ee704d049f17
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  152.995 60 145
  203.174 61 148
  247.172 274 666
  255.222 82 199
  255.227 92 223
  255.235 296 720
  279.22 123 299
  279.227 337 819
  279.237 317 771
  281.237 82 199
  281.242 143 347
  281.249 295 717
  281.256 142 345
  283.246 46 111
  327.223 40 97
  345.248 20 48
  391.23 33 80
  415.224 80 194
  417.221 30 72
  417.242 131 318
  435.252 40 97
  472.262 20 48
  480.289 70 170
  483.286 33 80
  696.457 20 48
  697.426 20 48
  697.437 30 72
  697.448 71 172
  697.455 71 172
  697.463 92 223
  697.487 411 999
  710.404 20 48
  710.412 41 99
  710.445 61 148
  710.455 133 323
  710.476 285 693
  710.494 61 148
  710.513 30 72
  745.502 33 80
  784.457 93 226
  784.47 153 372
  784.485 112 272
  784.504 357 868
  784.546 142 345
//