ACCESSION: MSBNK-RIKEN_NPDepo-CB000213
RECORD_TITLE: Cyclosporin H; 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$NAME: Cyclosporin H
CH$COMPOUND_CLASS: Aminoacids and peptides
CH$FORMULA: C62H111N11O12
CH$EXACT_MASS: 1202.6425
CH$SMILES: C/C=C/CC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
CH$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+
CH$LINK: CAS
83602-39-5
CH$LINK: CHEMSPIDER
4444325 4978035 4940898
CH$LINK: INCHIKEY
PMATZTZNYRCHOR-IMVLJIQESA-N
CH$LINK: PUBCHEM
CID:5280754
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-0090001000-1a986fcad55ec50977af
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
100.5000 105391.0859 34
227.3000 68087.0547 21
269.9000 81512.6719 26
270.0000 81320.8828 26
270.4000 67895.2500 21
282.9000 117186.4531 38
396.6000 96952.1250 31
467.9000 139338.7188 45
509.9000 75950.6406 24
510.0000 104048.5156 34
510.2000 96184.9453 31
510.5000 76526.0156 24
546.0000 75087.5625 24
601.1000 90143.4141 29
601.2000 151421.7969 50
601.3000 262662.5625 87
601.4000 234372.9063 78
601.5000 324612.2188 108
601.6000 288746.6563 96
601.7000 373136.2813 124
601.8000 519954.9688 174
601.9000 603960.9375 202
602.0000 492336.5625 165
602.1000 443620.7188 148
602.2000 353477.3125 118
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602.4000 283088.7188 94
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1221.4000 151997.1563 50
1221.5000 166094.0781 55
1221.6000 75662.9453 24
1221.7000 117474.1406 38
1221.8000 82663.4375 26
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