ACCESSION: MSBNK-RIKEN_NPDepo-NGA01631
RECORD_TITLE: Protoporphyrin, disodium salt; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal

CH$NAME: Protoporphyrin, disodium salt
CH$COMPOUND_CLASS: Polypyrroles
CH$FORMULA: C₃₄H₃₂N₄Na₂O₄
CH$EXACT_MASS: 606.6381
CH$SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C.[Na+].[Na+]
CH$IUPAC: InChI=1S/C34H34N4O4.2Na/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;2*+1/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
CH$LINK: INCHIKEY JZRNDUPVNXWZDY-HXFTUNQESA-L

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0000090000-76c29d90252c6e3a4393
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  562.3 2.15 2
  562.4 3.7 3
  562.5 7.11 7
  562.6 13.14 13
  562.7 22.66 22
  562.8 36.72 36
  562.9 54.86 54
  563.0 73.78 73
  563.1 89.01 88
  563.2 98.0 97
  563.3 100.0 99
  563.4 93.27 93
  563.5 75.2 75
  563.6 47.51 47
  563.7 19.34 19
  563.8 1.69 1
//