ACCESSION: MSBNK-RIKEN_IMS-LQB00303
RECORD_TITLE: PI 37:4; 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 liver; TwoDicalId=296; MgfFile=160824_Liver_AA_Neg_20; MgfId=511

CH$NAME: PI 37:4
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₆H₈₁O₁₃P
CH$EXACT_MASS: 872.541482
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H81O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,38,41-46,49-53H,3-4,6,8-10,12,14-16,18,20,22,24-37H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,23-21-
CH$LINK: INCHIKEY NHCUHDJVBAQLLF-UMWXEKTDSA-N
CH$LINK: PUBCHEM CID:138218607

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 8.496168
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 871.5284

PK$SPLASH: splash10-00di-0010000090-e47571a72e9cb9a81605
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.958 22 4
  152.993 66 12
  153.008 13 2
  205.192 10 1
  223.002 78 14
  241.012 374 69
  255.231 17 3
  256.232 7 1
  259.021 28 5
  259.239 54 10
  269.247 594 110
  283.269 9 1
  295.23 19 3
  297.03 40 7
  297.048 37 6
  303.232 537 100
  315.046 26 4
  405.233 233 43
  405.254 71 13
  423.257 21 3
  439.213 25 4
  439.257 15 2
  505.177 6 1
  565.319 9 1
  567.255 34 6
  567.276 144 26
  567.296 214 39
  581.308 10 1
  585.284 43 8
  585.314 61 11
  599.402 6 1
  601.262 58 10
  619.28 6 1
  709.452 23 4
  711.496 12 2
  779.507 13 2
  797.528 22 4
  839.513 22 4
  853.556 10 1
  853.623 10 1
  868.772 23 4
  868.812 16 2
  871.417 15 2
  871.469 272 50
  871.533 5358 999
  872.506 28 5
  872.582 18 3
//