ACCESSION: MSBNK-EPA-ENTACT_AGILENT000391
RECORD_TITLE: 5-Methoxypsoralen; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 5-Methoxypsoralen
CH$NAME: DTXSID1025560
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.0422587444
CH$SMILES: COC1=C2C=COC2=CC2OC(=O)C=CC=21
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: CAS 484-20-8
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2355

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 217.0495351961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-01bd-5900000000-3d0633a829645d9cabe4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  39.022927 1.322558 13
  41.038577 5.697618 56
  43.017841 1.37441 13
  43.054227 1.694802 16
  45.033491 5.276605 52
  51.022927 2.537226 25
  53.002191 1.133799 11
  53.038577 1.118003 11
  55.017841 5.328873 53
  55.054227 5.611918 56
  59.049141 1.17975 11
  63.022927 4.409695 44
  64.030752 1.64993 16
  65.038577 2.443103 24
  66.046402 1.574268 15
  68.025666 1.59569 15
  69.033491 1.010831 10
  74.015101 7.841793 78
  75.022927 2.065311 20
  76.030752 1.077277 10
  77.038577 7.179875 71
  78.046402 2.097813 20
  79.054227 2.341726 23
  80.062052 1.034934 10
  81.018235 1.130218 11
  87.00767 1.138282 11
  89.038577 39.065156 390
  90.046402 100.000002 999
  91.054227 2.617791 26
  92.025666 8.080119 80
  100.030752 11.222941 112
  101.02332 4.496791 44
  101.038577 5.433667 54
  101.99476 1.242661 12
  102.046402 12.400612 123
  103.054227 5.35137 53
  105.033491 1.044726 10
  115.054227 12.987002 129
  117.033491 5.979006 59
  118.041316 96.98316 968
  120.020581 6.135377 61
  121.028406 2.131373 21
  128.025666 5.200823 51
  128.062052 3.020086 30
  129.033491 2.238733 22
  131.049141 8.07647 80
  135.00767 1.087655 10
  143.049141 2.126238 21
  145.028406 13.181311 131
  146.036231 57.927469 578
  156.020581 18.095228 180
  156.04171 1.678097 16
  158.036231 2.332102 23
  173.02332 2.249432 22
  174.031145 77.753275 776
  184.015495 1.123052 11
  202.02606 29.786668 297
//