MassBank Record: JEL00010



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

ACCESSION: JEL00010
RECORD_TITLE: Angiotensin II; 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$NAME: Angiotensin II CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C50H71N13O12 CH$EXACT_MASS: 1045.53451 CH$SMILES: CC[C@H](C)[C@@H](/C(=N\[C@@H](Cc1cnc[nH]1)C(=O)N2CCC[C@H]2/C(=N\[C@@H](Cc3ccccc3)C(=O)O)/O)/O)/N=C(\[C@H](Cc4ccc(cc4)O)/N=C(\[C@H](C(C)C)/N=C(\[C@H](CCCNC(=N)N)/N=C(\[C@H](CC(=O)O)N)/O)/O)/O)/O CH$IUPAC: InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 CH$LINK: INCHIKEY CZGUSIXMZVURDU-JZXHSEFVSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 1046.54179
PK$SPLASH: splash10-0abi-9422021200-d395a6b4258afe228705 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 43.22945 29741 150 44.25864 23416 118 59.15115 42741 215 60.15572 12172 61 70.14161 198411 999 72.16383 92747 467 73.13987 20780 105 82.08136 10249 52 86.13142 79312 399 87.12418 136750 689 88.0981 41319 208 95.07837 14424 73 100.09235 36346 183 110.06598 171609 864 112.08438 52542 265 115.07283 31837 160 136.05984 67013 337 185.08254 20876 105 213.17227 14416 73 244.18694 35583 179 245.16758 10484 53 255.12801 112226 565 263.17515 24397 123 272.17881 13225 67 329.22225 61432 309 343.23644 121249 610 354.2298 15768 79 414.23855 11047 56 464.26121 18285 92 506.31934 158817 800 591.35238 47167 237 605.34072 13005 65 619.36964 117469 591 700.38324 25976 131 728.40319 17405 88 756.40812 133526 672 784.33871 22877 115 829.49311 12901 65 853.36289 17904 90 931.50119 21329 107 //