ACCESSION: MSBNK-RIKEN_IMS-LQB00714
RECORD_TITLE: PS 34:2; 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=676; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=641

CH$NAME: PS 34:2
CH$COMPOUND_CLASS: PS
CH$FORMULA: C₄₀H₇₄NO₁₀P
CH$EXACT_MASS: 759.505032
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,18-17-
CH$LINK: INCHIKEY ZGNVQERQNSXHHO-BCTRXSSUSA-N
CH$LINK: PUBCHEM CID:138312604

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 8.341066
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 758.495

PK$SPLASH: splash10-0ab9-0091304800-8ffcfde8678ebe5b17cf
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  152.996 130 141
  196.04 40 43
  253.22 60 65
  255.215 81 88
  255.235 398 433
  279.229 158 172
  280.238 70 76
  281.248 489 532
  283.264 193 210
  284.265 121 131
  293.227 30 32
  295.225 296 322
  321.243 150 163
  327.237 70 76
  389.213 33 35
  391.228 142 154
  409.233 80 87
  415.221 124 135
  417.218 70 76
  417.244 70 76
  420.254 90 98
  435.25 80 87
  436.272 63 68
  438.257 40 43
  444.251 40 43
  458.256 50 54
  462.296 73 79
  670.441 50 54
  671.42 92 100
  671.447 307 334
  671.473 409 445
  700.491 115 125
  740.497 120 130
  740.545 33 35
  758.471 408 444
  758.509 918 999
  758.544 122 132
//