ACCESSION: MSBNK-RIKEN_IMS-LQB00287
RECORD_TITLE: PG 44:12; 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 small intestine; TwoDicalId=7; MgfFile=160907_Small_Intestine_DHA_Neg_15; MgfId=641

CH$NAME: PG 44:12
CH$COMPOUND_CLASS: PG
CH$FORMULA: C₅₀H₇₅O₁₀P
CH$EXACT_MASS: 866.509787
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: INCHIKEY XACKZSRNTPEYBU-GZSOIYOPSA-N
CH$LINK: PUBCHEM CID:134777753

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 7.82821
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 865.5

PK$SPLASH: splash10-00or-0039000070-ad27f0cdb49405ec303f
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  78.958 58 1
  83.049 20 0
  93.07 74 1
  95.085 50 0
  97.067 19 0
  105.071 52 1
  107.085 98 1
  109.102 52 1
  117.071 92 1
  119.084 34 0
  121.101 122 2
  123.117 64 1
  127.077 19 0
  131.085 56 1
  133.101 104 2
  135.117 90 1
  137.133 63 1
  143.084 32 0
  147.118 92 1
  149.06 29 0
  149.132 87 1
  151.148 36 0
  152.084 18 0
  152.995 579 11
  153.092 19 0
  159.116 40 0
  161.133 88 1
  163.075 88 1
  163.148 133 2
  167.106 28 0
  169.115 19 0
  171.004 44 0
  171.118 26 0
  173.133 28 0
  175.148 147 2
  177.09 65 1
  177.164 486 9
  181.122 38 0
  187.147 36 0
  189.164 82 1
  191.108 50 0
  191.179 504 9
  193.12 22 0
  195.139 29 0
  201.161 48 0
  203.105 41 0
  203.179 157 3
  205.12 30 0
  207.135 18 0
  209.022 24 0
  209.152 22 0
  213.161 22 0
  215.182 42 0
  217.122 54 1
  217.195 96 1
  219.138 42 0
  221.153 30 0
  227.03 32 0
  227.182 30 0
  229.195 2417 47
  231.138 44 0
  233.151 18 0
  241.195 111 2
  243.14 22 0
  245.043 54 1
  245.156 24 0
  249.185 537 10
  255.211 140 2
  257.154 52 1
  267.211 18 0
  271.172 48 0
  279.212 20 0
  281.227 74 1
  282.349 42 0
  282.363 59 1
  282.998 11 0
  283.209 37 0
  283.242 17846 348
  284.245 22 0
  291.212 28 0
  295.23 10 0
  297.22 83 1
  299.2 12 0
  309.218 261 5
  315.23 15 0
  325.216 36 0
  326.208 160 3
  327.095 27 0
  327.138 14 0
  327.191 14 0
  327.232 51165 999
  327.379 11 0
  328.237 69 1
  463.221 142 2
  474.571 8 0
  478.491 9 0
  481.231 265 5
  494.941 8 0
  508.75 9 0
  527.983 8 0
  537.257 638 12
  555.27 1653 32
  560.358 8 0
  565.583 18 0
  569.379 14 0
  659.047 11 0
  787.503 9 0
  801.496 9 0
  847.517 16 0
  862.726 24 0
  862.754 66 1
  862.775 99 1
  862.805 42 0
  863.164 12 0
  864.353 13 0
  864.541 20 0
  864.649 10 0
  864.763 11 0
  865.011 9 0
  865.086 10 0
  865.163 10 0
  865.304 20 0
  865.424 20 0
  865.497 40140 784
  865.614 18 0
  865.965 10 0
  866.034 13 0
  866.496 162 3
  866.88 13 0
  867.486 18 0
//