ACCESSION: MSBNK-RIKEN_NPDepo-CB000212
RECORD_TITLE: Cyclosporin A; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
COMMENT: SubCategory_DNP: Peptides, Cyclic peptides, Cyclosporins
CH$NAME: Cyclosporin A
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C62H111N11O12
CH$EXACT_MASS: 1202.6425
CH$SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=N[C@H](C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
CH$IUPAC: InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
CH$LINK: CAS
59865-13-3
CH$LINK: CHEMSPIDER
21864739
CH$LINK: INCHIKEY
PMATZTZNYRCHOR-NFOUMSERSA-N
CH$LINK: PUBCHEM
CID:16404350
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-0090001000-de0815476cd989c31f3c
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
148.4000 77390.1484 26
165.9000 82852.0703 28
270.2000 74466.8672 25
397.1000 61542.8555 21
509.8000 61850.5703 21
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510.1000 68158.7188 23
510.2000 125085.8672 44
510.3000 75851.5781 26
545.7000 62389.0703 21
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601.4000 235170.6563 83
601.5000 193090.7188 68
601.6000 242248.0781 86
601.7000 254941.3125 90
601.8000 311560.7188 111
601.9000 330715.9375 118
602.0000 239555.5625 85
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602.2000 228093.2500 81
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1221.5000 96083.7734 33
1221.7000 68543.3672 23
1221.8000 61542.8555 21
//
