20140701-lzy10_Qual Repor 1compound

Qual Report

Data File:Current Data Path:Sample ID:Operator:

Run Time(min):Vial:Scans:

High Mass(m/z):Sample Weight:Calibration Level:Instrument Method:

20140701-lzy10

D:\GC-MSdata\03-sequencedata\201407-lzy

Trayholder 1:Slot3:10ISQ13025310.06

Trayholder 1:Slot3:1029584000.00

D:\GC-MSdata\01-instrumentmethod\201405\20140520-4-lzy.methN/A1.1.0.53ISQ

210.0.77.17

Barcode Not Read

Original Data Path:Sample Type:

Sample Name:Acquisition Date:Comments:

Injection Volume(µl):Low Mass(m/z):Sample Volume(µl):ISTD Amount:Dilution Factor:

Original Processing Method:

D:\GC-MSdata\03-sequencedata\201407-lzyUnknown

07/01/14 11:40:21 AM1.00330.000.0001.00

Current Processing Method:Instrument Software Version:Instrument Model:

Instrument Hardware Version:Barcode Status:

Calibration File:Instrument Name:

Instrument Serial Number:Barcode:

N/AISQ1211107

RT:0.00 - 10.09

10095908580757065

6.15

NL:2.20E8TIC MS20140701-lzy10

Relative Abundance

6055504540353025201510500

0.641.39

1

2.192

3

4.074.764

5.58

7.327

88.36

99.34

10

56Time (min)

Page1of60Tuesday, July 01, 2014, 14:53:04

Qual Report

RT0.050.180.330.440.460.550.670.870.931.001.041.131.241.401.721.831.952.052.192.332.452.532.732.953.033.323.423.503.603.663.733.803.904.074.194.344.384.454.494.654.764.854.945.115.215.305.425.515.575.665.755.845.916.016.156.746.816.967.127.327.497.657.747.92

Page2of60

Peak Area19423.8712449.6818398.5323000.8215573.7276862.4488706.44209564.2930180.0750251.9256241.4368938.5498174.568677607.665804818.0612951974.6716601232.7926026.1512344814.411652117.122194041.3423653.184840999.6935846.941344485.35104436.4646883.0329867.67142232.71108081.8969547.53107243.07372351.65973866.35201688.65108691.0241116.3119242.5663919.29470901.30668070.6718106.02317262.5239661.1643191.98116725.4367123.3383818.7937906.07137232.7833026.73124428.3529909.7744671.311175710794.87

156816.8142511.171420208.25190728.151302571.15148192.65222932.501165019.42142921.48

Tuesday, July 01, 2014, 14:53:04

Peak Height18764.7711624.0414681.6116297.6113886.6924641.9525133.0254843.9918171.6531081.8022883.8027912.8637789.272260099.821569156.052350600.143970350.1821568.203862938.99727842.43633206.9721539.681391147.4125234.59180874.5437332.6924437.4419550.3546859.5339137.4030841.5741704.1478653.79231282.9061379.1148793.0027191.3114032.3524574.38105854.61185487.9211559.8790745.5015444.2115443.9824933.3421475.1840834.0914854.4537445.3020033.3330839.2615114.8124287.85208405963.91

39136.2022198.11302511.5043504.92365297.4747082.1763546.00262049.0940756.88

Qual Report

RT7.998.058.158.228.308.378.498.538.638.678.748.848.928.989.199.279.339.449.559.669.849.99

RT:0.03 - 0.56SM:15G

Peak Area93685.20114458.7353904.9040819.0021706.98189988.3343275.3919443.4942840.7272912.8674641.12113163.6333924.4067667.48120333.2981640.1582451.60110396.2828915.20199722.786169751.3973816.46

20140701-lzy10#5RT:0.05AV:1AV:5SB:12 -2-3 7-12NL:7.54E3F:{0,0} + c EI Full ms [33.00-400.00]

100908070

Peak Height37853.5449144.7721991.5421852.0618216.1955065.5119614.0011313.8231220.4034096.9531590.2027544.3322736.9534991.0430462.6525037.4028345.0534177.2720777.7645477.651669336.0533036.45

Relative Abundance

Time (min)

Relative Abundanc

e

6050403020100

50

100

150

200

m/z

250

300

350

104.1

69.1

135.1

207.0

242.7

287.3

331.3

374.9

Compound Name

3,9-Epoxypregnane-11á,20-diol,

3à-methoxy-18-[N-methyl-N-(2',14-epoxyeth

yl)amino]-

Cas #NA

Molecular Formula

C25H41NO5

Probability

10.46

Hit Spectrum

1009080

50

41

46104

88

69

100

40

DeltaCompound Structure

3,9-Epoxypregnane-11á,20-diol, 3à-methoxy-18-[N-methyl-N-(2',14-epoxyethyl)amino]-Formula C25H41NO5, MW 435, CAS# NA, Entry# 31303

Relative Abundance

243

706050403020100

-50

95

330312

331

m/z

417

97137

171

254

286

-100

Page3of60Tuesday, July 01, 2014, 14:53:04

Qual Report

RT:0.03 - 0.69SM:15G

20140701-lzy10#43RT:0.18AV:1AV:5SB:12 36-41 45-50NL:2.65E5F:{0,0} + c EI Full ms [33.00-400.00]

100908070

Relative Abundance

Time (min)

Relative Abundanc

e

6050403020100

50

100

69.1

98.1

148.9150

201.9200

m/z

247.3250

293.0300

346.1376.2350

Compound Name

Benzeneethanamine,

2,5-difluoro-á,3,4-trihydroxy-N-methyl-

Cas #152434-78-1

Molecular Formula

C9H11F2NO3

Probability

33.39

Hit Spectrum

1009080

50

430

44

100

40

DeltaCompound Structure

Benzeneethanamine, 2,5-difluoro-á,3,4-trihydroxy-N-methyl-Formula C9H11F2NO3, MW 219, CAS# 152434-78-1, Entry# 145283,6-Difluoro-4-[1-hydroxy-2-(methylamino)ethyl]-1,2-benzenediol #

Relative Abundance

706050403020100

4557

78

106124m/z

159173199219-100-50

98293

20140701-lzy10#89RT:0.33AV:1AV:5SB:12 82-87 91-96NL:2.70E5F:{0,0} + c EI Full ms [33.00-400.00]

100908070

RT:0.03 - 0.85SM:15G

Relative Abundance

Time (min)

Relative Abundanc

e

6050403020100

69.1

98.1

135.1

186.1

m/z

235.4

293.2324.2354.4383.1

Compound Name

Imidazole, 2-amino-5-[(2-carboxy)vinyl]-Page4of60

Cas #NAMolecular Formula

C6H7N3O2

Tuesday, July 01, 2014, 14:53:04

Probability

26.55

Qual Report

Hit Spectrum

1009080

50

72128

44

100

40

DeltaCompound Structure

Imidazole, 2-amino-5-[(2-carboxy)vinyl]-Formula C6H7N3O2, MW 153, CAS# NA, Entry# 14473(2E)-3-(2-Amino-1H-imidazol-5-yl)-2-propenoic acid #

Relative Abundance

706050403020100

m/z

554557

69

109

-100

82

96

110

135

153

-500

20140701-lzy10#119RT:0.44AV:1AV:5SB:12 112-117 121-126NL:2.70E5F:{0,0} + c EI Full ms [33.00-400.00]

100908070

RT:0.03 - 0.95SM:15G

Relative Abundance

Time (min)

Relative Abundanc

e

6050403020100

69.1

98.1

149.1186.1

223.0

m/z

278.1

320.3

368.6395.9

Compound Name

Benzeneethanamine,

2,5-difluoro-á,3,4-trihydroxy-N-methyl-

Cas #152434-78-1

Molecular Formula

C9H11F2NO3

Probability

45.20

Hit Spectrum

1009080

50

430

44

100

40

DeltaCompound Structure

Benzeneethanamine, 2,5-difluoro-á,3,4-trihydroxy-N-methyl-Formula C9H11F2NO3, MW 219, CAS# 152434-78-1, Entry# 145283,6-Difluoro-4-[1-hydroxy-2-(methylamino)ethyl]-1,2-benzenediol #

Relative Abundance

706050403020100

4557

78

106124m/z

159173199219-100-50

98293

Page5of60Tuesday, July 01, 2014, 14:53:05