ACCESSION: MSBNK-RIKEN_IMS-LQB00693
RECORD_TITLE: PI 38:3; 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=70; MgfFile=160827_Kidney_normal_Neg_02_never; MgfId=996

CH$NAME: PI 38:3
CH$COMPOUND_CLASS: PI
CH$FORMULA: C₄₇H₈₅O₁₃P
CH$EXACT_MASS: 888.572782
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,19-17-
CH$LINK: INCHIKEY GGSSNEAFVQRIHU-JTBMWNAQSA-N
CH$LINK: PUBCHEM CID:138159922

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 8.913146
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 887.5606

PK$SPLASH: splash10-000i-0021000090-10e89928deb653ed6e3a
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  78.957 550 4
  96.971 131 1
  134.989 101 0
  152.521 41 0
  152.994 1406 10
  171.008 51 0
  223.0 2228 17
  238.993 56 0
  240.255 86 0
  241.01 9313 71
  259.019 908 6
  261.247 91 0
  261.263 70 0
  282.382 112 0
  283.223 114 0
  283.263 16070 123
  284.264 175 1
  285.26 105 0
  297.014 81 0
  297.036 1541 11
  303.23 60 0
  304.237 62 0
  304.291 70 0
  305.209 53 0
  305.248 15802 121
  306.258 83 0
  315.043 521 4
  315.06 254 1
  417.946 102 0
  419.253 7214 55
  419.273 1301 10
  421.251 59 0
  437.264 908 6
  437.297 70 0
  438.267 53 0
  441.235 1082 8
  441.266 152 1
  459.248 80 0
  487.185 40 0
  489.24 43 0
  507.265 56 0
  525.285 60 0
  579.287 47 0
  581.305 7959 61
  583.313 40 0
  599.291 553 4
  599.319 1799 13
  603.251 163 1
  603.29 1407 10
  603.351 50 0
  621.274 163 1
  621.304 131 1
  621.339 43 0
  725.457 142 1
  725.502 469 3
  725.524 252 1
  727.5 235 1
  727.534 184 1
  765.517 50 0
  767.502 130 0
  795.511 162 1
  809.509 101 0
  813.647 50 0
  837.513 90 0
  855.479 81 0
  855.525 224 1
  855.566 71 0
  869.533 101 0
  884.688 70 0
  884.731 266 2
  884.763 295 2
  884.804 122 0
  884.835 50 0
  885.431 73 0
  885.622 66 0
  886.336 50 0
  886.524 70 0
  887.217 87 0
  887.339 60 0
  887.4 81 0
  887.558 130039 999
  888.27 74 0
  888.519 110 0
  888.564 313 2
  888.586 91 0
//