ACCESSION: MSBNK-JEOL_Ltd-JEL00020
RECORD_TITLE: [Met-OH11]-Substance P; 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$NAME: [Met-OH11]-Substance P
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆₃H₉₇N₁₇O₁₄S
CH$EXACT_MASS: 1347.71216
CH$SMILES: C([C@@](CCC(N)=O)([H])NC(=O)[C@](N3C(=O)[C@](CCCCN)(NC(=O)[C@@](N4C(=O)[C@@]([H])(N)CCCNC(N)=N)(CCC4)[H])[H])([H])CCC3)(=O)N[C@@](CCC(N)=O)(C(N[C@]([H])(C(=O)N[C@](C(NCC(=O)N[C@](C(N[C@@]([H])(CCSC)C(O)=O)=O)(CC(C)C)[H])=O)(Cc(c2)cccc2)[H])Cc(c1)cccc1)=O)[H]
CH$IUPAC: InChI=1S/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(62(93)94)27-32-95-3)72-52(83)36-71-53(84)46(34-38-15-6-4-7-16-38)77-57(88)47(35-39-17-8-5-9-18-39)78-55(86)41(23-25-50(66)81)73-54(85)42(24-26-51(67)82)74-58(89)49-22-14-31-80(49)61(92)43(20-10-11-28-64)75-59(90)48-21-13-30-79(48)60(91)40(65)19-12-29-70-63(68)69/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H,93,94)(H4,68,69,70)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
CH$LINK: INCHIKEY XHWDVRRNQHMAPE-CUZNLEPHSA-N
CH$LINK: PUBCHEM CID:9920174

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 1348.71944

PK$SPLASH: splash10-0gb9-9310001010-cd297b39c83aa8fcaaa9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43.06294 6929 19
  44.01138 5895 16
  58.95914 21773 59
  60.00058 12802 35
  69.98599 370554 999
  73.01897 7096 19
  84.00209 55314 149
  85.99241 14080 38
  86.9895 112145 302
  97.93519 5511 15
  100.019 16275 44
  100.99796 18833 51
  112.03057 93948 253
  115.04283 11140 30
  120.06496 14175 38
  129.11519 19809 53
  130.10995 33060 89
  198.12333 4131 11
  226.17092 56503 152
  227.1268 4128 11
  254.15876 8651 23
  271.23633 7065 19
  297.31914 26930 73
  354.26536 29023 78
  451.33529 23724 64
  522.44144 42217 114
  579.39722 28879 78
  633.45548 4546 12
  650.43026 84100 227
  690.36022 4022 11
  707.48758 29262 79
  778.44615 4709 13
  783.39418 15451 42
  797.45617 15201 41
  854.48941 76833 207
  925.5904 6151 17
  984.5418 7033 19
  1001.49689 75730 204
  1129.63931 33511 90
  1171.49364 20597 56
//