ACCESSION: MSBNK-RIKEN_IMS-LQB00688
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 kidney; TwoDicalId=418; MgfFile=160827_Kidney_normal_Neg_01_sute; MgfId=885

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 8.491574
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 871.5298

PK$SPLASH: splash10-00di-0011000090-b78ce8168b1e2fb827bc
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  96.97 10 0
  141.016 15 1
  152.994 75 7
  205.202 20 1
  222.999 168 16
  223.021 35 3
  241.01 653 62
  243.022 15 1
  259.023 85 8
  259.243 70 6
  268.417 16 1
  269.248 1133 108
  283.267 30 2
  297.022 35 3
  297.039 152 14
  303.231 1140 109
  304.233 55 5
  305.241 26 2
  315.046 65 6
  377.242 85 8
  405.233 337 32
  405.253 230 22
  423.253 70 6
  439.226 55 5
  453.294 15 1
  462.294 15 1
  489.728 10 0
  511.251 10 0
  566.312 15 1
  567.258 56 5
  567.285 551 52
  567.312 76 7
  585.284 140 13
  585.314 60 5
  585.342 13 1
  601.25 45 4
  601.272 75 7
  681.468 36 3
  709.476 31 2
  784.468 16 1
  789.516 65 6
  793.488 31 2
  797.528 30 2
  797.631 33 3
  825.511 35 3
  839.461 30 2
  839.536 16 1
  853.504 21 2
  868.734 20 1
  868.775 40 3
  870.573 21 2
  871.516 10432 999
  871.556 1356 129
  872.526 50 4
//