ACCESSION: MSBNK-JEOL_Ltd-JEL00019
RECORD_TITLE: Bovine beta-casein monophosphopeptide; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Bovine beta-casein monophosphopeptide
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈₁H₁₂₅N₂₂O₃₉P
CH$EXACT_MASS: 2060.82119
CH$SMILES: O=C(NC(C(=O)NC(CCC(O)=O)C(NC(CC(O)=O)C(NC(C(NC(CC(C)C)C(NC(C(NC(CC(O)=O)C(NC(CCCCN)C(O)=O)=O)=O)CCC(N)=O)=O)=O)CCC(O)=O)=O)=O)C(C)O)C(NC(C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(C(CCC(O)=O)NC(C(NC(C(CCC(N)=O)NC(C(Cc(c1)cccc1)N)=O)=O)COP(O)(O)=O)=O)=O)CCC(O)=O)=O)CCC(N)=O
CH$IUPAC: InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141)
CH$LINK: INCHIKEY BECPQYXYKAMYBN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:73995022

AC$INSTRUMENT: JMS-S3000
AC$INSTRUMENT_TYPE: MALDI-TOFTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_M/Z 2061.82847

PK$SPLASH: splash10-0w29-5932210003-73e3991dcc46e901d78d
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  18.01507 159741 13
  28.08918 344739 28
  30.0093 598114 48
  41.12395 380254 30
  42.06216 360189 29
  43.06817 313145 25
  43.9907 596936 48
  55.00717 734105 59
  56.02153 1114292 89
  57.0387 203095 16
  58.9744 216771 17
  69.00236 235676 19
  69.9744 581995 47
  71.96797 206882 17
  73.98307 1038656 83
  83.00881 754893 60
  83.9736 8846342 708
  84.94702 562243 45
  85.98461 4430016 354
  87.95843 673777 54
  96.98132 214195 17
  100.96196 12304109 984
  101.95479 6237884 499
  103.00796 207909 17
  110.01105 211913 17
  110.97962 251728 20
  111.96798 342400 27
  113.0136 247271 20
  113.9648 334584 27
  119.98837 6890320 551
  128.01785 369361 30
  128.99274 1388416 111
  129.99486 545861 44
  130.98674 716407 57
  138.00501 297322 24
  139.0117 333848 27
  139.99096 531024 42
  146.0069 546997 44
  146.99504 736845 59
  152.98941 476059 38
  155.00485 431010 34
  156.00885 381071 30
  157.01104 362574 29
  165.02542 1066911 85
  167.0234 582718 47
  168.02394 252555 20
  169.02269 217626 17
  170.03642 311232 25
  171.02033 435756 35
  181.02831 460691 37
  183.03611 670018 54
  184.03579 475667 38
  185.04265 564584 45
  186.01748 397555 32
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  197.0876 348388 28
  198.06232 843572 67
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  1963.16154 12489557 999
//