MassBank Record: JEL00021



 Neurotensin; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00021
RECORD_TITLE: Neurotensin; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (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$LINK: INCHIKEY PCJGZPGTCUMMOT-ISULXFBGSA-N
AC$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 //