ACCESSION: MSBNK-RIKEN_IMS-LQB00329
RECORD_TITLE: PS 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 kidney; TwoDicalId=238; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=822

CH$NAME: PS 36:4
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₂H₇₄NO₁₀P
CH$EXACT_MASS: 783.505032
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,38-39H,3-4,6,8-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,18-17-,22-20-
CH$LINK: INCHIKEY FNOBGXQUVKEMEE-JAXHXWBXSA-N
CH$LINK: PUBCHEM CID:138153806

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 8.33168
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 782.494

PK$SPLASH: splash10-053r-0186304900-e96d69af0d8ebb60bfd1
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  78.959 244 36
  113.096 50 7
  136.964 131 19
  152.995 1084 161
  171.008 73 10
  175.148 124 18
  196.036 53 7
  203.18 53 7
  219.141 255 38
  254.429 43 6
  255.232 6702 999
  257.224 195 29
  257.236 111 16
  259.241 132 19
  283.236 71 10
  283.263 2417 360
  284.265 276 41
  301.215 379 56
  303.224 1289 192
  303.238 1141 170
  319.225 805 120
  345.225 100 14
  345.246 162 24
  391.197 226 33
  391.224 2954 440
  409.233 1541 229
  419.251 469 69
  420.263 296 44
  436.284 100 14
  437.27 80 11
  438.272 130 19
  439.2 61 9
  439.226 603 89
  457.244 115 17
  462.289 70 10
  480.3 132 19
  480.325 60 8
  495.275 30 4
  496.269 20 2
  498.244 20 2
  526.928 21 3
  669.097 21 3
  694.42 40 5
  695.403 144 21
  695.46 5165 770
  723.495 23 3
  724.438 30 4
  724.5 510 76
  764.514 111 16
  764.561 61 9
  780.044 46 6
  782.328 23 3
  782.482 4312 643
  782.513 5281 787
  783.506 40 5
//