ACCESSION: MSBNK-Univ_Connecticut-CO000220
RECORD_TITLE: Hematoporphyrin_I; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Hematoporphyrin_I
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₃₈N₄O₆
CH$EXACT_MASS: 598.27913
CH$SMILES: c(c52)(C([H])(C([H])([H])[H])O[H])c(c(n([H])5)c(c(c4C(O[H])(C([H])([H])[H])[H])n(c(c(C([H])([H])[H])4)c(c(n1)C(=C(c1c([H])c(C(C([H])([H])C(C(O[H])=O)([H])[H])=3)nc(C3C([H])([H])[H])c2[H])C(C(C(O[H])=O)([H])[H])([H])[H])C([H])([H])[H])[H])[H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
CH$LINK: PUBCHEM CID:11103
CH$LINK: INCHIKEY KFKRXESVMDBTNQ-AMPAVEGJSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 599.28707
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0w2j-0001960000-64108a890833706ae833
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  270.1177 111.845 11
  365.1783 111.368 11
  378.1896 175.221 18
  379.1927 1651.464 165
  380.1891 181.246 18
  391.193 443.159 44
  392.2017 472.771 47
  393.2144 2319.946 232
  395.1983 150.408 15
  404.1945 119.299 12
  405.2104 579.306 58
  406.2103 148.468 15
  407.2266 1271.613 127
  408.1921 151.838 15
  409.2108 222.703 22
  418.22 186.555 19
  419.2248 993.193 99
  420.2321 209.462 21
  421.1871 266.099 27
  422.2147 284.649 28
  423.2221 1111.641 111
  433.2361 575.221 57
  436.2202 524.847 52
  437.2274 3481.961 348
  438.2088 772.634 77
  439.2133 1110.279 111
  445.2339 114.976 11
  449.2568 308.033 31
  450.2227 119.299 12
  451.2157 4540.504 454
  452.2232 6344.452 634
  453.2341 815.18 81
  463.2276 494.554 49
  463.2507 380.871 38
  464.2076 351.94 35
  465.2293 568.754 57
  466.2213 418.652 42
  467.2199 1966.984 197
  477.237 1320.286 132
  478.2399 2559.905 256
  479.2599 448.945 45
  480.2295 335.024 33
  480.2603 143.669 14
  481.24 2650.783 265
  482.2429 432.948 43
  483.2343 830.837 83
  489.2343 113.274 11
  493.2292 699.796 70
  495.2456 4077.604 407
  496.2485 4159.292 416
  497.248 667.461 67
  498.8605 114.5 11
  504.2486 111.368 11
  506.2296 110.619 11
  507.2443 809.054 81
  510.2136 304.901 30
  511.237 10000 999
  513.2136 114.976 11
  519.2542 154.255 15
  521.2608 559.564 56
  522.262 907.76 91
  523.2443 223.928 22
  524.2432 329.238 33
  525.2368 1310.415 131
  526.2534 179.101 18
  537.257 2877.468 287
  539.244 2012.594 201
  540.27 2673.587 267
  541.2454 216.916 22
  551.2255 452.008 45
  554.2709 114.976 11
  555.2615 5272.294 527
  563.2763 466.984 47
  565.2584 267.529 27
  566.261 150.408 15
  569.2464 605.174 60
  581.28 915.248 91
  583.2528 647.039 65
  599.2856 1540.844 154
//