ACCESSION: MSBNK-Washington_State_Univ-BML01412
RECORD_TITLE: 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.659

CH$NAME: 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₈O₃
CH$EXACT_MASS: 176.047344
CH$SMILES: CC1=CC(=O)OC2=C1C=C(C=C2)O
CH$IUPAC: InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3
CH$LINK: CAS 2373-31-1
CH$LINK: CHEMSPIDER 67942
CH$LINK: PUBCHEM CID:75409
CH$LINK: INCHIKEY IRUHWRSITUYICV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90178404

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.852
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 175
MS$FOCUSED_ION: PRECURSOR_M/Z 175.0400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-005a-0900000000-df409e022894dc3e001d
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  101.0398 79 6
  101.0475 23 2
  102.0468 198 14
  102.0547 21 2
  103.0553 437 32
  103.0796 23 2
  104.0265 54 4
  105.0338 134 10
  107.0508 67 5
  108.0255 136 10
  109.0296 279 20
  119.0503 2927 213
  119.073 45 3
  119.0864 84 6
  119.1063 28 2
  119.1508 47 3
  119.2757 20 1
  121.0286 94 7
  129.0332 338 25
  130.0401 144 10
  130.0525 38 3
  131.0504 11607 845
  131.0787 198 14
  131.0858 134 10
  131.1043 209 15
  131.125 49 4
  131.1564 183 13
  131.19 38 3
  131.238 32 2
  131.2621 32 2
  131.2932 32 2
  131.3198 22 2
  131.3398 20 1
  131.3524 22 2
  131.3824 27 2
  131.3933 22 2
  131.4183 21 2
  131.4477 36 3
  131.4749 26 2
  131.499 36 3
  131.5417 25 2
  131.577 27 2
  131.7196 32 2
  132.022 560 41
  132.0567 25 2
  132.3746 23 2
  133.0286 570 42
  133.046 84 6
  145.0279 222 16
  146.0358 565 41
  146.0598 40 3
  147.045 7136 520
  147.0713 33 2
  147.0836 202 15
  147.1009 104 8
  147.1164 81 6
  147.1354 42 3
  147.1587 123 9
  147.1853 49 4
  147.2055 35 3
  147.2859 24 2
  147.3117 30 2
  147.3411 30 2
  147.3693 45 3
  147.4201 34 2
  147.4427 27 2
  147.4892 27 2
  147.5784 21 2
  147.6994 25 2
  147.8721 43 3
  148.0756 21 2
  157.0295 38 3
  158.0367 102 7
  160.0161 5058 368
  160.0549 178 13
  160.0744 67 5
  160.1034 64 5
  160.1332 63 5
  160.1798 24 2
  160.4085 23 2
  160.4264 22 2
  160.7355 21 2
  173.0226 25 2
  174.0313 1197 87
  174.0694 73 5
  174.1548 21 2
  174.2326 27 2
  174.2734 23 2
  174.9265 25 2
  175.0397 13718 999
//