ACCESSION: MSBNK-JEOL_Ltd-JEL00021
RECORD_TITLE: Neurotensin; 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$NAME: Neurotensin
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇₈H₁₂₁N₂₁O₂₀
CH$EXACT_MASS: 1671.90968
CH$SMILES: NC(=N)NCCC[C@@]([H])(C(N[C@]([H])(C(=O)N(C4)[C@@](C(N[C@](Cc(c5)ccc(O)c5)([H])C(=O)N[C@@]([H])([C@@](CC)([H])C)C(=O)N[C@@]([H])(CC(C)C)C(O)=O)=O)([H])CC4)CCCNC(N)=N)=O)NC([C@]([H])(C1)N(C(=O)[C@@](CCCCN)([H])NC([C@@](CC(N)=O)([H])NC([C@@](NC([C@](NC(=O)[C@]([H])(CC(C)C)NC([C@@](C3)([H])NC(C3)=O)=O)([H])Cc(c2)ccc(O)c2)=O)(CCC(O)=O)[H])=O)=O)CC1)=O
CH$IUPAC: InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
CH$LINK: INCHIKEY PCJGZPGTCUMMOT-ISULXFBGSA-N
CH$LINK: PUBCHEM CID:25077406

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 1672.91695

PK$SPLASH: splash10-029i-9310000012-3b63532b6c5d07c179eb
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.86997 28066 53
  58.85418 85112 161
  59.82679 25764 49
  69.81101 528327 999
  72.7978 28932 55
  83.79536 233552 442
  85.78866 125499 237
  86.77273 244264 462
  87.78453 33737 64
  99.77207 49664 94
  101.71616 42953 81
  111.74865 135584 256
  114.75524 34158 65
  126.80265 20066 38
  128.79899 66740 126
  135.78147 267872 507
  196.87297 28223 53
  208.82718 20480 39
  225.84415 31936 60
  715.09455 75343 142
  843.10618 39484 75
  855.02442 49284 93
  871.18949 138555 262
  895.20685 37393 71
  899.12613 32939 62
  912.21095 206283 390
  914.22828 56926 108
  940.40723 26243 50
  968.17866 63653 120
  984.16441 86512 164
  1010.24323 35445 67
  1012.07886 21572 41
  1025.19145 32679 62
  1055.21869 153734 291
  1096.40087 78851 149
  1210.45961 85690 162
  1237.43386 56462 107
  1340.41238 31452 59
  1400.48611 102589 194
  1485.45815 48061 91
  1513.40951 48640 92
  1584.72163 61927 117
  1599.61613 26542 50
  1612.7629 25062 47
//