ACCESSION: MSBNK-RIKEN_IMS-LQB00295
RECORD_TITLE: PI 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 kidney; TwoDicalId=754; MgfFile=160827_Kidney_normal_Neg_05; MgfId=892

CH$NAME: PI 36:3
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₅H₈₁O₁₃P
CH$EXACT_MASS: 860.541482
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37,40-45,48-52H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,18-17-
CH$LINK: INCHIKEY UIRZYDCTGNCXNQ-SVNQLWEDSA-N
CH$LINK: PUBCHEM CID:138271538

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 8.510467
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 859.537

PK$SPLASH: splash10-0a4i-0011000090-e7e2f5e2521744a5ad29
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  78.959 40 2
  96.965 30 2
  152.997 142 10
  153.011 50 3
  179.052 60 4
  222.999 275 20
  241.011 868 63
  241.036 50 3
  255.215 173 12
  255.233 1163 85
  259.016 111 8
  259.03 60 4
  277.213 40 2
  279.236 40 2
  281.248 35 2
  283.261 105 7
  293.216 50 3
  294.221 30 2
  295.226 20 1
  297.033 130 9
  305.244 1286 94
  305.265 255 18
  307.241 20 1
  315.047 90 6
  377.243 30 2
  391.221 562 41
  409.229 70 5
  441.217 60 4
  441.248 91 6
  479.675 20 1
  483.863 20 1
  535.487 40 2
  553.247 122 8
  553.267 358 26
  553.283 357 26
  569.957 20 1
  571.288 161 11
  579.26 30 2
  588.429 20 1
  603.26 70 5
  603.302 90 6
  621.283 20 1
  670.429 30 2
  697.468 93 6
  697.561 74 5
  783.612 43 3
  785.536 71 5
  785.566 50 3
  785.598 50 3
  799.588 33 2
  827.463 53 3
  841.495 30 2
  856.81 68 4
  859.444 141 10
  859.526 13624 999
  859.602 240 17
  860.511 40 2
//